Vibrational Frequencies calculated at MP2/SDD
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3004 |
2900 |
120.82 |
164.11 |
0.36 |
0.53 |
2 |
A' |
1491 |
1439 |
12.20 |
21.08 |
0.71 |
0.83 |
3 |
A' |
1164 |
1124 |
8.17 |
3.30 |
0.59 |
0.74 |
Unscaled Zero Point Vibrational Energy (zpe) 2829.4 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2731.2 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.