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S2C1
Vibrational Frequencies calculated at CCSD/aug-cc-pVTZ
Geometric Data calculated at CCSD/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -77.035540 |
| Energy at 298.15K | -77.035625 |
| HF Energy | -76.760875 |
| Nuclear repulsion energy | 23.584579 |
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/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 |
3085 |
2948 |
4.44 |
|
|
|
| 2 |
A1 |
1579 |
1510 |
3.67 |
|
|
|
| 3 |
A1 |
1420 |
1357 |
3.18 |
|
|
|
| 4 |
B1 |
819 |
783 |
14.81 |
|
|
|
| 5 |
B2 |
3164 |
3024 |
2.74 |
|
|
|
| 6 |
B2 |
1011 |
966 |
1.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5538.5 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 5293.7 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 CCSD/aug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-0.486 |
| C2 |
0.000 |
0.000 |
0.834 |
| H3 |
0.000 |
0.933 |
-1.045 |
| H4 |
0.000 |
-0.933 |
-1.045 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
| C1 | | 1.3199 | 1.0872 | 1.0872 |
C2 | 1.3199 | | 2.0974 | 2.0974 | H3 | 1.0872 | 2.0974 | | 1.8654 | H4 | 1.0872 | 2.0974 | 1.8654 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability