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S2C1
Vibrational Frequencies calculated at MP2=FULL/TZVP
Geometric Data calculated at MP2=FULL/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2=FULL/TZVP
| | hartrees |
| Energy at 0K | -76.992062 |
| Energy at 298.15K | -76.992186 |
| HF Energy | -76.758199 |
| Nuclear repulsion energy | 23.868036 |
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=FULL/TZVP
| 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 |
3143 |
2995 |
3.06 |
|
|
|
| 2 |
A1 |
1641 |
1563 |
2.34 |
|
|
|
| 3 |
A1 |
1451 |
1382 |
5.33 |
|
|
|
| 4 |
B1 |
952 |
907 |
33.19 |
|
|
|
| 5 |
B2 |
3232 |
3079 |
2.91 |
|
|
|
| 6 |
B2 |
1026 |
977 |
3.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5721.8 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 5451.1 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=FULL/TZVP
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-0.476 |
| C2 |
0.000 |
0.000 |
0.822 |
| H3 |
0.000 |
0.928 |
-1.039 |
| H4 |
0.000 |
-0.928 |
-1.039 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
| C1 | | 1.2980 | 1.0851 | 1.0851 |
C2 | 1.2980 | | 2.0795 | 2.0795 | H3 | 1.0851 | 2.0795 | | 1.8551 | H4 | 1.0851 | 2.0795 | 1.8551 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability