Vibrational Frequencies calculated at MP4=FULL/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 |
A1 |
3027 |
2910 |
|
|
|
|
2 |
A1 |
1992 |
1916 |
|
|
|
|
3 |
A1 |
1415 |
1360 |
|
|
|
|
4 |
B1 |
1118 |
1075 |
|
|
|
|
5 |
B2 |
3089 |
2970 |
|
|
|
|
6 |
B2 |
952 |
915 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5795.9 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 5572.8 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.