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' |
1951 |
1854 |
175.45 |
|
|
|
2 |
A' |
1319 |
1253 |
257.48 |
|
|
|
3 |
A' |
795 |
756 |
239.28 |
|
|
|
4 |
A' |
739 |
703 |
1.17 |
|
|
|
5 |
A' |
503 |
478 |
210.19 |
|
|
|
6 |
A' |
384 |
365 |
35.97 |
|
|
|
7 |
A' |
213 |
202 |
0.69 |
|
|
|
8 |
A" |
723 |
687 |
9.47 |
|
|
|
9 |
A" |
112 |
106 |
0.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3368.7 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 3201.3 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.