Vibrational Frequencies calculated at MP3/6-31G*
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' |
1855 |
1742 |
208.18 |
|
|
|
2 |
A' |
907 |
851 |
214.85 |
|
|
|
3 |
A' |
723 |
679 |
256.79 |
|
|
|
4 |
A' |
448 |
421 |
8.02 |
|
|
|
5 |
A' |
260 |
244 |
0.02 |
|
|
|
6 |
A" |
158 |
149 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2176.3 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 2042.7 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.