All results from a given calculation for C6H6 (Benzene)
using model chemistry: B2PLYP=FULL/aug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
D6H |
1A1g |
Energy calculated at B2PLYP=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -232.154291 |
Energy at 298.15K | |
HF Energy | -231.806269 |
Nuclear repulsion energy | 204.153072 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pVTZ
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ
Point Group is D6h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
1.390 |
0.000 |
C2 |
1.204 |
0.695 |
0.000 |
C3 |
1.204 |
-0.695 |
0.000 |
C4 |
0.000 |
-1.390 |
0.000 |
C5 |
-1.204 |
-0.695 |
0.000 |
C6 |
-1.204 |
0.695 |
0.000 |
H7 |
0.000 |
2.470 |
0.000 |
H8 |
2.139 |
1.235 |
0.000 |
H9 |
2.139 |
-1.235 |
0.000 |
H10 |
0.000 |
-2.470 |
0.000 |
H11 |
-2.139 |
-1.235 |
0.000 |
H12 |
-2.139 |
1.235 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 | | 1.3904 | 2.4083 | 2.7809 | 2.4083 | 1.3904 | 1.0800 | 2.1451 | 3.3869 | 3.8608 | 3.3869 | 2.1451 |
C2 | 1.3904 | | 1.3904 | 2.4083 | 2.7809 | 2.4083 | 2.1451 | 1.0800 | 2.1451 | 3.3869 | 3.8608 | 3.3869 | C3 | 2.4083 | 1.3904 | | 1.3904 | 2.4083 | 2.7809 | 3.3869 | 2.1451 | 1.0800 | 2.1451 | 3.3869 | 3.8608 | C4 | 2.7809 | 2.4083 | 1.3904 | | 1.3904 | 2.4083 | 3.8608 | 3.3869 | 2.1451 | 1.0800 | 2.1451 | 3.3869 | C5 | 2.4083 | 2.7809 | 2.4083 | 1.3904 | | 1.3904 | 3.3869 | 3.8608 | 3.3869 | 2.1451 | 1.0800 | 2.1451 | C6 | 1.3904 | 2.4083 | 2.7809 | 2.4083 | 1.3904 | | 2.1451 | 3.3869 | 3.8608 | 3.3869 | 2.1451 | 1.0800 | H7 | 1.0800 | 2.1451 | 3.3869 | 3.8608 | 3.3869 | 2.1451 | | 2.4704 | 4.2789 | 4.9408 | 4.2789 | 2.4704 | H8 | 2.1451 | 1.0800 | 2.1451 | 3.3869 | 3.8608 | 3.3869 | 2.4704 | | 2.4704 | 4.2789 | 4.9408 | 4.2789 | H9 | 3.3869 | 2.1451 | 1.0800 | 2.1451 | 3.3869 | 3.8608 | 4.2789 | 2.4704 | | 2.4704 | 4.2789 | 4.9408 | H10 | 3.8608 | 3.3869 | 2.1451 | 1.0800 | 2.1451 | 3.3869 | 4.9408 | 4.2789 | 2.4704 | | 2.4704 | 4.2789 | H11 | 3.3869 | 3.8608 | 3.3869 | 2.1451 | 1.0800 | 2.1451 | 4.2789 | 4.9408 | 4.2789 | 2.4704 | | 2.4704 | H12 | 2.1451 | 3.3869 | 3.8608 | 3.3869 | 2.1451 | 1.0800 | 2.4704 | 4.2789 | 4.9408 | 4.2789 | 2.4704 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
120.000 |
|
C1 |
C2 |
H8 |
120.000 |
C1 |
C6 |
C5 |
120.000 |
|
C1 |
C6 |
H12 |
120.000 |
C2 |
C1 |
C6 |
120.000 |
|
C2 |
C1 |
H7 |
120.000 |
C2 |
C3 |
C4 |
120.000 |
|
C2 |
C3 |
H9 |
120.000 |
C3 |
C2 |
H8 |
120.000 |
|
C3 |
C4 |
C5 |
120.000 |
C3 |
C4 |
H10 |
120.000 |
|
C4 |
C3 |
H9 |
120.000 |
C4 |
C5 |
C6 |
120.000 |
|
C4 |
C5 |
H11 |
120.000 |
C5 |
C4 |
H10 |
120.000 |
|
C5 |
C6 |
H12 |
120.000 |
C6 |
C1 |
H7 |
120.000 |
|
C6 |
C5 |
H11 |
120.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability