Vibrational Frequencies calculated at MP2/6-311G*
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' |
1317 |
1252 |
175.73 |
195.55 |
0.18 |
0.31 |
2 |
A' |
1149 |
1092 |
271.74 |
396.55 |
0.49 |
0.65 |
3 |
A' |
258 |
245 |
44.57 |
19.67 |
0.43 |
0.60 |
Unscaled Zero Point Vibrational Energy (zpe) 1361.7 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 1294.0 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.