Vibrational Frequencies calculated at MP2/CEP-31G
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 |
952 |
920 |
0.48 |
121.15 |
0.29 |
0.45 |
2 |
A1 |
388 |
375 |
24.26 |
26.20 |
0.56 |
0.72 |
3 |
B2 |
1636 |
1581 |
612.09 |
1655.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1487.8 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1437.6 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.