Vibrational Frequencies calculated at MP4=FULL/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 |
3571 |
3434 |
|
|
|
|
2 |
A |
1233 |
1186 |
|
|
|
|
3 |
A |
946 |
910 |
|
|
|
|
4 |
A |
755 |
726 |
|
|
|
|
5 |
A |
504 |
484 |
|
|
|
|
6 |
B |
3573 |
3435 |
|
|
|
|
7 |
B |
2201 |
2116 |
|
|
|
|
8 |
B |
938 |
902 |
|
|
|
|
9 |
B |
508 |
488 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7113.4 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 6840.2 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.