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S2C1
Vibrational Frequencies calculated at HSEh1PBE/6-31+G**
Geometric Data calculated at HSEh1PBE/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at HSEh1PBE/6-31+G**
| | hartrees |
| Energy at 0K | -77.105779 |
| Energy at 298.15K | |
| HF Energy | -77.105779 |
| Nuclear repulsion energy | 23.568392 |
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 HSEh1PBE/6-31+G**
Geometric Data calculated at HSEh1PBE/6-31+G**
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-0.484 |
| C2 |
0.000 |
0.000 |
0.834 |
| H3 |
0.000 |
0.936 |
-1.049 |
| H4 |
0.000 |
-0.936 |
-1.049 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
| C1 | | 1.3177 | 1.0933 | 1.0933 |
C2 | 1.3177 | | 2.1027 | 2.1027 | H3 | 1.0933 | 2.1027 | | 1.8717 | H4 | 1.0933 | 2.1027 | 1.8717 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.308 |
|
|
|
| 2 |
C |
-0.045 |
|
|
|
| 3 |
H |
0.177 |
|
|
|
| 4 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
-0.650 |
0.650 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-14.146 |
0.000 |
0.000 |
| y |
0.000 |
-12.117 |
0.000 |
| z |
0.000 |
0.000 |
-11.373 |
|
| Traceless |
| | x | y | z |
| x |
-2.401 |
0.000 |
0.000 |
| y |
0.000 |
0.643 |
0.000 |
| z |
0.000 |
0.000 |
1.759 |
|
| Polar |
| 3z2-r2 | 3.517 |
| x2-y2 | -2.029 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.713 |
0.000 |
0.000 |
| y |
0.000 |
2.508 |
0.000 |
| z |
0.000 |
0.000 |
4.476 |
<r2> (average value of r
2) Å
2
| <r2> |
17.365 |
| (<r2>)1/2 |
4.167 |