Vibrational Frequencies calculated at MP2/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 |
3166 |
3018 |
55.78 |
|
|
|
2 |
A1 |
1690 |
1611 |
89.63 |
|
|
|
3 |
A1 |
1217 |
1160 |
20.76 |
|
|
|
4 |
B1 |
730 |
696 |
80.27 |
|
|
|
5 |
B2 |
3267 |
3114 |
26.61 |
|
|
|
6 |
B2 |
193 |
184 |
8.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5131.3 cm
-1
Scaled (by 0.9532) Zero Point Vibrational Energy (zpe) 4891.2 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.