All results from a given calculation for C6H2 (hexatriyne)
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 |
D*H |
1Σg |
Energy calculated at B2PLYP=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -229.568025 |
Energy at 298.15K | |
HF Energy | -229.229569 |
Nuclear repulsion energy | 143.987495 |
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 D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.609 |
C2 |
0.000 |
0.000 |
-0.609 |
C3 |
0.000 |
0.000 |
1.964 |
C4 |
0.000 |
0.000 |
-1.964 |
C5 |
0.000 |
0.000 |
3.175 |
C6 |
0.000 |
0.000 |
-3.175 |
H7 |
0.000 |
0.000 |
4.236 |
H8 |
0.000 |
0.000 |
-4.236 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
C1 | | 1.2188 | 1.3544 | 2.5732 | 2.5659 | 3.7847 | 3.6261 | 4.8449 |
C2 | 1.2188 | | 2.5732 | 1.3544 | 3.7847 | 2.5659 | 4.8449 | 3.6261 | C3 | 1.3544 | 2.5732 | | 3.9277 | 1.2115 | 5.1391 | 2.2717 | 6.1993 | C4 | 2.5732 | 1.3544 | 3.9277 | | 5.1391 | 1.2115 | 6.1993 | 2.2717 | C5 | 2.5659 | 3.7847 | 1.2115 | 5.1391 | | 6.3506 | 1.0602 | 7.4108 | C6 | 3.7847 | 2.5659 | 5.1391 | 1.2115 | 6.3506 | | 7.4108 | 1.0602 | H7 | 3.6261 | 4.8449 | 2.2717 | 6.1993 | 1.0602 | 7.4108 | | 8.4710 | H8 | 4.8449 | 3.6261 | 6.1993 | 2.2717 | 7.4108 | 1.0602 | 8.4710 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
180.000 |
|
C1 |
C3 |
C5 |
180.000 |
C2 |
C1 |
C3 |
180.000 |
|
C2 |
C4 |
C6 |
180.000 |
C3 |
C5 |
H7 |
180.000 |
|
C4 |
C6 |
H8 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability