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 |
A1 |
1629 |
1555 |
4.29 |
14.96 |
0.11 |
0.19 |
2 |
A1 |
768 |
733 |
119.42 |
44.00 |
0.38 |
0.55 |
3 |
B2 |
183i |
175i |
115.85 |
9.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1107.1 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1056.8 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.