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S2C1
Vibrational Frequencies calculated at CCSD=FULL/cc-pVQZ
Geometric Data calculated at CCSD=FULL/cc-pVQZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD=FULL/cc-pVQZ
| | hartrees |
| Energy at 0K | -77.106340 |
| Energy at 298.15K | -77.106435 |
| HF Energy | -76.764907 |
| Nuclear repulsion energy | 23.712113 |
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/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 |
3098 |
3098 |
4.24 |
|
|
|
| 2 |
A1 |
1602 |
1602 |
3.50 |
|
|
|
| 3 |
A1 |
1430 |
1430 |
3.59 |
|
|
|
| 4 |
B1 |
852 |
852 |
17.44 |
|
|
|
| 5 |
B2 |
3178 |
3178 |
2.75 |
|
|
|
| 6 |
B2 |
1015 |
1015 |
1.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5588.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5588.0 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/cc-pVQZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-0.482 |
| C2 |
0.000 |
0.000 |
0.829 |
| H3 |
0.000 |
0.929 |
-1.041 |
| H4 |
0.000 |
-0.929 |
-1.041 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
| C1 | | 1.3115 | 1.0837 | 1.0837 |
C2 | 1.3115 | | 2.0880 | 2.0880 | H3 | 1.0837 | 2.0880 | | 1.8570 | H4 | 1.0837 | 2.0880 | 1.8570 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability