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' |
3149 |
2956 |
20.54 |
|
|
|
2 |
A' |
1916 |
1798 |
398.78 |
|
|
|
3 |
A' |
1368 |
1284 |
80.04 |
|
|
|
4 |
A' |
663 |
623 |
163.00 |
|
|
|
5 |
A' |
369 |
346 |
8.51 |
|
|
|
6 |
A" |
932 |
875 |
3.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4198.5 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3940.8 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.