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S2C1
Vibrational Frequencies calculated at CCSD=FULL/6-31G*
Geometric Data calculated at CCSD=FULL/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD=FULL/6-31G*
| | hartrees |
| Energy at 0K | -76.958219 |
| Energy at 298.15K | -76.958301 |
| HF Energy | -76.734048 |
| Nuclear repulsion energy | 23.459100 |
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=FULL/6-31G*
| 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 |
3105 |
2950 |
4.87 |
|
|
|
| 2 |
A1 |
1602 |
1522 |
4.06 |
|
|
|
| 3 |
A1 |
1449 |
1377 |
2.50 |
|
|
|
| 4 |
B1 |
816 |
775 |
21.66 |
|
|
|
| 5 |
B2 |
3181 |
3021 |
9.67 |
|
|
|
| 6 |
B2 |
1035 |
983 |
2.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5594.4 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 5313.6 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=FULL/6-31G*
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-0.487 |
| C2 |
0.000 |
0.000 |
0.839 |
| H3 |
0.000 |
0.933 |
-1.056 |
| H4 |
0.000 |
-0.933 |
-1.056 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
| C1 | | 1.3267 | 1.0929 | 1.0929 |
C2 | 1.3267 | | 2.1127 | 2.1127 | H3 | 1.0929 | 2.1127 | | 1.8664 | H4 | 1.0929 | 2.1127 | 1.8664 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability