Benzene

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Theory Basis set Ground State

Energy (hartrees)

Vertical

First Ionization Potential (kJ/mol)

Error (%) C-C Bond Length

(Angstroms)

Error (%) C-H Bond Length

(Angstroms)

Error (%)
HF 3-21G* -229.419448 792.14 -11.18% 1.3846 -0.89% 1.0721 -1.10%
HF 6-31G* -230.703136 753.14 -15.56% 1.3861 -0.78% 1.0756 -0.77%
HF 6-311G* -230.744064 763.02 -14.45% 1.3858 -0.80% 1.0758 -0.76%
HF 6-311+G* -230.746613 766.75 -14.03% 1.3865 -0.75% 1.0758 -0.76%
HF cc-pvDZ -230.723081 762.07 -14.56% 1.3886 -0.60% 1.0820 -0.19%
HF cc-pvTZ -230.781638 764.85 -14.24% 1.3827 -1.02% 1.0734 -0.98%
HF aug-cc-pvDZ -230.728821 763.76 -14.37% 1.3896 -0.53% 1.0807 -0.30%
HF aug-cc-pvTZ -230.783713 765.79 -14.14% 1.3829 -1.01% 1.0734 -0.98%
B3LYP 3-21G* -230.975758 888.00 -0.44% 1.3973 0.02% 1.0841 0.01%
B3LYP 6-31G* -232.248650 869.45 -2.52% 1.3966 -0.03% 1.0870 0.28%
Experiment 891.9 1.3970 1.0840

Contents

hf/3-21g*

Cartesian Coordinates

C        0.979  0.979  0.000
C       -0.358  1.337  0.000
C       -1.337  0.358  0.000
C       -0.979 -0.979  0.000
C        0.358 -1.337  0.000
C        1.337 -0.358  0.000
H        1.737  1.737  0.000
H       -0.636  2.373  0.000
H       -2.373  0.636  0.000
H       -1.737 -1.737  0.000
H        0.636 -2.373  0.000
H        2.373 -0.636  0.000

Internal Coordinates

Bond           2       1                        1.385
Bond           3       2                        1.385
Angle          3       2       1               120.00
Bond           4       3                        1.385
Angle          4       3       2               120.00
Dihedral       4       3       2       1         0.00
Bond           5       4                        1.385
Angle          5       4       3               120.00
Dihedral       5       4       3       2         0.00
Bond           6       5                        1.385
Angle          6       5       4               120.00
Dihedral       6       5       4       3         0.00
Bond           7       1                        1.072
Angle          7       1       2               120.00
Dihedral       7       1       2       3       180.00
Bond           8       2                        1.072
Angle          8       2       3               120.00
Dihedral       8       2       3       4       180.00
Bond           9       3                        1.072
Angle          9       3       4               120.00
Dihedral       9       3       4       5       180.00
Bond           10      4                        1.072
Angle          10      4       5               120.00
Dihedral       10      4       5       6       180.00
Bond           11      5                        1.072
Angle          11      5       6               120.00
Dihedral       11      5       6       1       -180.00
Bond           12      6                        1.072
Angle          12      6       1               120.00
Dihedral       12      6       1       2       -180.00

Total Energy

E=-229.419445

hf/6-31g*

Cartesian Coordinates

C        0.980  0.980  0.000
C       -0.359  1.339  0.000
C       -1.339  0.359  0.000
C       -0.980 -0.980  0.000
C        0.359 -1.339  0.000
C        1.339 -0.359  0.000
H        1.741  1.741  0.000
H       -0.637  2.378  0.000
H       -2.378  0.637  0.000
H       -1.741 -1.741  0.000
H        0.637 -2.378  0.000
H        2.378 -0.637  0.000

Internal Coordinates

Bond           2       1                        1.386
Bond           3       2                        1.386
Angle          3       2       1               120.00
Bond           4       3                        1.386
Angle          4       3       2               120.00
Dihedral       4       3       2       1         0.00
Bond           5       4                        1.386
Angle          5       4       3               120.00
Dihedral       5       4       3       2         0.00
Bond           6       5                        1.386
Angle          6       5       4               120.00
Dihedral       6       5       4       3         0.00
Bond           7       1                        1.076
Angle          7       1       2               120.00
Dihedral       7       1       2       3       180.00
Bond           8       2                        1.076
Angle          8       2       3               120.00
Dihedral       8       2       3       4       180.00
Bond           9       3                        1.076
Angle          9       3       4               120.00
Dihedral       9       3       4       5       180.00
Bond           10      4                        1.076
Angle          10      4       5               120.00
Dihedral       10      4       5       6       180.00
Bond           11      5                        1.076
Angle          11      5       6               120.00
Dihedral       11      5       6       1       180.00
Bond           12      6                        1.076
Angle          12      6       1               120.00
Dihedral       12      6       1       2       180.00

Total Energy

E=-230.703137

b3lyp/3-21g*

Cartesian Coordinates

C        0.988  0.988  0.000
C       -0.362  1.350  0.000
C       -1.350  0.362  0.000
C       -0.988 -0.988  0.000
C        0.362 -1.350  0.000
C        1.350 -0.362  0.000
H        1.755  1.755  0.000
H       -0.642  2.397  0.000
H       -2.397  0.642  0.000
H       -1.755 -1.755  0.000
H        0.642 -2.397  0.000
H        2.397 -0.642  0.000

Internal Coordinates

Bond           2       1                        1.397
Bond           3       2                        1.397
Angle          3       2       1               120.00
Bond           4       3                        1.397
Angle          4       3       2               120.00
Dihedral       4       3       2       1         0.00
Bond           5       4                        1.397
Angle          5       4       3               120.00
Dihedral       5       4       3       2         0.00
Bond           6       5                        1.397
Angle          6       5       4               120.00
Dihedral       6       5       4       3         0.00
Bond           7       1                        1.084
Angle          7       1       2               120.00
Dihedral       7       1       2       3       180.00
Bond           8       2                        1.084
Angle          8       2       3               120.00
Dihedral       8       2       3       4       180.00
Bond           9       3                        1.084
Angle          9       3       4               120.00
Dihedral       9       3       4       5       180.00
Bond           10      4                        1.084
Angle          10      4       5               120.00
Dihedral       10      4       5       6       180.00
Bond           11      5                        1.084
Angle          11      5       6               120.00
Dihedral       11      5       6       1       180.00
Bond           12      6                        1.084
Angle          12      6       1               120.00
Dihedral       12      6       1       2       180.00

Total Energy

E=-230.975759

b3lyp/6-31g*

NWChem

Cartesian Coordinates

C        0.988  0.988  0.000
C       -0.361  1.349  0.000
C       -1.349  0.361  0.000
C       -0.988 -0.988  0.000
C        0.361 -1.349  0.000
C        1.349 -0.361  0.000
H        1.756  1.756  0.000
H       -0.643  2.399  0.000
H       -2.399  0.643  0.000
H       -1.756 -1.756  0.000
H        0.643 -2.399  0.000
H        2.399 -0.643  0.000

Internal Coordinates

Bond           2       1                        1.397
Bond           3       2                        1.397
Angle          3       2       1               120.00
Bond           4       3                        1.397
Angle          4       3       2               120.00
Dihedral       4       3       2       1         0.00
Bond           5       4                        1.397
Angle          5       4       3               120.00
Dihedral       5       4       3       2         0.00
Bond           6       5                        1.397
Angle          6       5       4               120.00
Dihedral       6       5       4       3         0.00
Bond           7       1                        1.087
Angle          7       1       2               120.00
Dihedral       7       1       2       3       180.00
Bond           8       2                        1.087
Angle          8       2       3               120.00
Dihedral       8       2       3       4       180.00
Bond           9       3                        1.087
Angle          9       3       4               120.00
Dihedral       9       3       4       5       180.00
Bond           10      4                        1.087
Angle          10      4       5               120.00
Dihedral       10      4       5       6       180.00
Bond           11      5                        1.087
Angle          11      5       6               120.00
Dihedral       11      5       6       1       180.00
Bond           12      6                        1.087
Angle          12      6       1               120.00
Dihedral       12      6       1       2       180.00

Total Energy

E=-232.248650

CASSCF(6,6)/6-31G*

Gaussian 98

Cartesian Coordinates

H	 0.000000	 2.471853	-0.000001
C	 0.000000	 1.396368	-0.000001
C	 0.000000	-1.396368	 0.000000
C	 1.209290	 0.698184	 0.000000
C	-1.209290	 0.698184	-0.000001
C	-1.209290	-0.698184	-0.000001
C	 1.209290	-0.698184	 0.000001
H	 2.140687	 1.235927	 0.000002
H	-2.140687	 1.235926	 0.000001
H	-2.140687	-1.235927	 0.000002
H	 2.140687	-1.235926	-0.000001
H	 0.000000	-2.471853	-0.000001

Internal Coordinates

C-C bond: 1.396 
H-C bond: 1.075

Total Energy

E=-230.7764534811