Vibrational Frequencies calculated at MP2/6-311+G(3df,2p)
| 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' |
1176 |
1109 |
80.24 |
33.19 |
0.48 |
0.65 |
| 2 |
A' |
694 |
655 |
30.46 |
18.45 |
0.09 |
0.17 |
| 3 |
A' |
378 |
357 |
7.29 |
6.09 |
0.48 |
0.65 |
Unscaled Zero Point Vibrational Energy (zpe) 1123.9 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 1060.3 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.