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 |
A1 |
3050 |
2912 |
|
|
|
|
2 |
A1 |
1992 |
1902 |
|
|
|
|
3 |
A1 |
1440 |
1375 |
|
|
|
|
4 |
B1 |
1129 |
1078 |
|
|
|
|
5 |
B2 |
3110 |
2969 |
|
|
|
|
6 |
B2 |
975 |
930 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5847.8 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 5583.5 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.