Vibrational Frequencies calculated at MP2/3-21G
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' |
1270 |
1212 |
79.79 |
1.57 |
0.73 |
0.85 |
2 |
A' |
802 |
765 |
159.49 |
4.60 |
0.27 |
0.42 |
3 |
A' |
521 |
497 |
30.89 |
6.06 |
0.50 |
0.66 |
Unscaled Zero Point Vibrational Energy (zpe) 1296.2 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1237.2 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.