Vibrational Frequencies calculated at MP4/6-31G*
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' |
1813 |
1771 |
|
|
|
|
2 |
A' |
1270 |
1241 |
|
|
|
|
3 |
A' |
740 |
723 |
|
|
|
|
4 |
A' |
696 |
680 |
|
|
|
|
5 |
A' |
448 |
438 |
|
|
|
|
6 |
A' |
344 |
336 |
|
|
|
|
7 |
A' |
204 |
199 |
|
|
|
|
8 |
A" |
675 |
659 |
|
|
|
|
9 |
A" |
114 |
112 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3152.1 cm
-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 3079.3 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.