Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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' |
3566 |
3368 |
40.48 |
150.71 |
0.30 |
0.46 |
| 2 |
A' |
1432 |
1352 |
63.81 |
6.28 |
0.43 |
0.60 |
| 3 |
A' |
1151 |
1087 |
108.22 |
9.23 |
0.50 |
0.67 |
Unscaled Zero Point Vibrational Energy (zpe) 3074.1 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 2903.4 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.