Vibrational Frequencies calculated at MP2/6-31G*
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' |
3195 |
3013 |
32.87 |
|
|
|
2 |
A' |
1884 |
1776 |
210.19 |
|
|
|
3 |
A' |
1426 |
1345 |
1.60 |
|
|
|
4 |
A' |
1116 |
1052 |
237.90 |
|
|
|
5 |
A' |
661 |
623 |
20.73 |
|
|
|
6 |
A" |
1049 |
989 |
0.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4664.9 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 4399.0 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.