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 |
3640 |
3475 |
38.09 |
|
|
|
2 |
A |
3485 |
3327 |
64.85 |
|
|
|
3 |
A |
3161 |
3017 |
37.11 |
|
|
|
4 |
A |
3038 |
2900 |
60.09 |
|
|
|
5 |
A |
1758 |
1678 |
54.83 |
|
|
|
6 |
A |
1657 |
1581 |
5.05 |
|
|
|
7 |
A |
1510 |
1441 |
20.06 |
|
|
|
8 |
A |
1295 |
1236 |
1.29 |
|
|
|
9 |
A |
1249 |
1193 |
8.81 |
|
|
|
10 |
A |
706 |
674 |
352.93 |
|
|
|
11 |
A |
414 |
395 |
52.55 |
|
|
|
12 |
A |
332 |
317 |
83.21 |
|
|
|
13 |
A |
251 |
240 |
180.84 |
|
|
|
14 |
A |
243 |
232 |
14.46 |
|
|
|
15 |
A |
231 |
220 |
10.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11484.0 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 10961.4 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.