Vibrational Frequencies calculated at MP2=FULL/cc-pCVTZ
| 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 |
2974 |
2828 |
62.69 |
|
|
|
| 2 |
A1 |
1779 |
1692 |
62.12 |
|
|
|
| 3 |
A1 |
1555 |
1479 |
8.42 |
|
|
|
| 4 |
B1 |
1211 |
1151 |
4.16 |
|
|
|
| 5 |
B2 |
3047 |
2898 |
110.81 |
|
|
|
| 6 |
B2 |
1283 |
1220 |
10.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5923.8 cm
-1
Scaled (by 0.9511) Zero Point Vibrational Energy (zpe) 5634.1 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.