All results from a given calculation for C6H6 (1,2,4,5-Hexatetraene)
using model chemistry: CCSD=FULL/aug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2H |
1Ag |
Energy calculated at CCSD=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -231.758375 |
Energy at 298.15K | |
HF Energy | -230.658911 |
Nuclear repulsion energy | 177.214272 |
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 CCSD=FULL/aug-cc-pVTZ
Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.327 |
0.654 |
0.000 |
C2 |
0.327 |
-0.654 |
0.000 |
C3 |
0.327 |
1.786 |
0.000 |
C4 |
-0.327 |
-1.786 |
0.000 |
C5 |
0.981 |
2.912 |
0.000 |
C6 |
-0.981 |
-2.912 |
0.000 |
H7 |
-1.407 |
0.672 |
0.000 |
H8 |
1.407 |
-0.672 |
0.000 |
H9 |
1.260 |
3.395 |
0.925 |
H10 |
1.260 |
3.395 |
-0.925 |
H11 |
-1.260 |
-3.395 |
0.925 |
H12 |
-1.260 |
-3.395 |
-0.925 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 | | 1.4620 | 1.3074 | 2.4402 | 2.6097 | 3.6258 | 1.0801 | 2.1825 | 3.2995 | 3.2995 | 4.2568 | 4.2568 |
C2 | 1.4620 | | 2.4402 | 1.3074 | 3.6258 | 2.6097 | 2.1825 | 1.0801 | 4.2568 | 4.2568 | 3.2995 | 3.2995 | C3 | 1.3074 | 2.4402 | | 3.6318 | 1.3023 | 4.8773 | 2.0606 | 2.6852 | 2.0771 | 2.0771 | 5.4972 | 5.4972 | C4 | 2.4402 | 1.3074 | 3.6318 | | 4.8773 | 1.3023 | 2.6852 | 2.0606 | 5.4972 | 5.4972 | 2.0771 | 2.0771 | C5 | 2.6097 | 3.6258 | 1.3023 | 4.8773 | | 6.1464 | 3.2740 | 3.6099 | 1.0799 | 1.0799 | 6.7573 | 6.7573 | C6 | 3.6258 | 2.6097 | 4.8773 | 1.3023 | 6.1464 | | 3.6099 | 3.2740 | 6.7573 | 6.7573 | 1.0799 | 1.0799 | H7 | 1.0801 | 2.1825 | 2.0606 | 2.6852 | 3.2740 | 3.6099 | | 3.1181 | 3.9218 | 3.9218 | 4.1736 | 4.1736 | H8 | 2.1825 | 1.0801 | 2.6852 | 2.0606 | 3.6099 | 3.2740 | 3.1181 | | 4.1736 | 4.1736 | 3.9218 | 3.9218 | H9 | 3.2995 | 4.2568 | 2.0771 | 5.4972 | 1.0799 | 6.7573 | 3.9218 | 4.1736 | | 1.8497 | 7.2426 | 7.4751 | H10 | 3.2995 | 4.2568 | 2.0771 | 5.4972 | 1.0799 | 6.7573 | 3.9218 | 4.1736 | 1.8497 | | 7.4751 | 7.2426 | H11 | 4.2568 | 3.2995 | 5.4972 | 2.0771 | 6.7573 | 1.0799 | 4.1736 | 3.9218 | 7.2426 | 7.4751 | | 1.8497 | H12 | 4.2568 | 3.2995 | 5.4972 | 2.0771 | 6.7573 | 1.0799 | 4.1736 | 3.9218 | 7.4751 | 7.2426 | 1.8497 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
123.458 |
|
C1 |
C2 |
H8 |
117.520 |
C1 |
C3 |
C5 |
179.848 |
|
C2 |
C1 |
C3 |
123.458 |
C2 |
C1 |
H7 |
117.520 |
|
C2 |
C4 |
C6 |
179.848 |
C3 |
C1 |
H7 |
119.022 |
|
C3 |
C5 |
H9 |
121.082 |
C3 |
C5 |
H10 |
121.082 |
|
C4 |
C2 |
H8 |
119.022 |
C4 |
C6 |
H11 |
121.082 |
|
C4 |
C6 |
H12 |
121.082 |
H9 |
C5 |
H10 |
117.835 |
|
H11 |
C6 |
H12 |
117.835 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability