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S2C1
Vibrational Frequencies calculated at CCD/aug-cc-pVTZ
Geometric Data calculated at CCD/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCD/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -77.022665 |
| Energy at 298.15K | -77.022789 |
| HF Energy | -76.760077 |
| Nuclear repulsion energy | 23.824452 |
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 CCD/aug-cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3111 |
2977 |
3.85 |
|
|
|
| 2 |
A1 |
1632 |
1561 |
2.73 |
|
|
|
| 3 |
A1 |
1434 |
1372 |
5.64 |
|
|
|
| 4 |
B1 |
957 |
916 |
28.74 |
|
|
|
| 5 |
B2 |
3191 |
3054 |
2.17 |
|
|
|
| 6 |
B2 |
1025 |
981 |
1.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5674.3 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 5430.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at CCD/aug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-0.478 |
| C2 |
0.000 |
0.000 |
0.824 |
| H3 |
0.000 |
0.930 |
-1.038 |
| H4 |
0.000 |
-0.930 |
-1.038 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
| C1 | | 1.3011 | 1.0861 | 1.0861 |
C2 | 1.3011 | | 2.0810 | 2.0810 | H3 | 1.0861 | 2.0810 | | 1.8606 | H4 | 1.0861 | 2.0810 | 1.8606 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability