Vibrational Frequencies calculated at MP3/6-31+G**
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' |
3267 |
3040 |
9.20 |
|
|
|
2 |
A' |
1396 |
1299 |
26.55 |
|
|
|
3 |
A' |
1167 |
1085 |
170.71 |
|
|
|
4 |
A' |
775 |
721 |
39.72 |
|
|
|
5 |
A' |
470 |
438 |
2.24 |
|
|
|
6 |
A' |
291 |
271 |
0.29 |
|
|
|
7 |
A" |
1347 |
1253 |
74.19 |
|
|
|
8 |
A" |
866 |
806 |
215.59 |
|
|
|
9 |
A" |
378 |
352 |
0.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4978.6 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4632.6 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.