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 |
A |
2457 |
2337 |
12.20 |
155.63 |
0.10 |
0.18 |
2 |
A |
805 |
766 |
0.07 |
30.98 |
0.57 |
0.73 |
3 |
A |
387 |
368 |
8.12 |
21.37 |
0.75 |
0.86 |
4 |
A |
324 |
308 |
0.01 |
9.20 |
0.27 |
0.43 |
5 |
B |
2459 |
2339 |
14.35 |
127.09 |
0.75 |
0.86 |
6 |
B |
805 |
766 |
10.61 |
15.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3618.5 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 3442.3 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.