Vibrational Frequencies calculated at MP2/6-311G**
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' |
3379 |
3211 |
1.40 |
|
|
|
2 |
A' |
3193 |
3034 |
15.72 |
|
|
|
3 |
A' |
1483 |
1409 |
0.66 |
|
|
|
4 |
A' |
1322 |
1256 |
87.53 |
|
|
|
5 |
A' |
1163 |
1105 |
125.38 |
|
|
|
6 |
A' |
1115 |
1060 |
770.88 |
|
|
|
7 |
A' |
574 |
546 |
8.61 |
|
|
|
8 |
A" |
760 |
723 |
21.50 |
|
|
|
9 |
A" |
638 |
606 |
53.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6813.9 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 6474.6 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.