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S2C1
Vibrational Frequencies calculated at MP2/cc-pVQZ
Geometric Data calculated at MP2/cc-pVQZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/cc-pVQZ
| | hartrees |
| Energy at 0K | -77.017308 |
| Energy at 298.15K | -77.017435 |
| HF Energy | -76.763607 |
| Nuclear repulsion energy | 23.971767 |
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 MP2/cc-pVQZ
| 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 |
3129 |
2968 |
2.25 |
|
|
|
| 2 |
A1 |
1678 |
1591 |
2.37 |
|
|
|
| 3 |
A1 |
1432 |
1358 |
6.02 |
|
|
|
| 4 |
B1 |
981 |
930 |
29.83 |
|
|
|
| 5 |
B2 |
3219 |
3053 |
1.04 |
|
|
|
| 6 |
B2 |
1019 |
966 |
1.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5728.5 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 5432.9 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 MP2/cc-pVQZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-0.473 |
| C2 |
0.000 |
0.000 |
0.817 |
| H3 |
0.000 |
0.929 |
-1.032 |
| H4 |
0.000 |
-0.929 |
-1.032 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
| C1 | | 1.2907 | 1.0839 | 1.0839 |
C2 | 1.2907 | | 2.0696 | 2.0696 | H3 | 1.0839 | 2.0696 | | 1.8574 | H4 | 1.0839 | 2.0696 | 1.8574 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability