Vibrational Frequencies calculated at MP2/aug-cc-pVTZ
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 |
1332 |
1269 |
158.01 |
|
|
|
2 |
A1 |
779 |
742 |
196.81 |
|
|
|
3 |
A1 |
495 |
472 |
186.53 |
|
|
|
4 |
B1 |
739 |
704 |
8.00 |
|
|
|
5 |
B2 |
1999 |
1905 |
314.83 |
|
|
|
6 |
B2 |
541 |
515 |
6.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2942.3 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 2803.7 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.