Vibrational Frequencies calculated at MP2=FULL/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 |
2199 |
2100 |
55.04 |
173.19 |
0.11 |
0.20 |
2 |
A |
707 |
675 |
1.18 |
44.64 |
0.71 |
0.83 |
3 |
A |
315 |
301 |
7.47 |
80.39 |
0.75 |
0.86 |
4 |
A |
258 |
246 |
0.22 |
13.53 |
0.32 |
0.48 |
5 |
B |
2199 |
2100 |
60.23 |
182.71 |
0.75 |
0.86 |
6 |
B |
704 |
672 |
11.68 |
29.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3190.6 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3046.4 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.