Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVQZ
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' |
1171 |
1120 |
75.64 |
33.32 |
0.47 |
0.64 |
2 |
A' |
697 |
667 |
29.31 |
20.43 |
0.07 |
0.13 |
3 |
A' |
379 |
362 |
7.46 |
5.80 |
0.46 |
0.63 |
Unscaled Zero Point Vibrational Energy (zpe) 1123.1 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 1074.2 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.