Vibrational Frequencies calculated at MP3=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 |
A1 |
3480 |
3480 |
21.21 |
|
|
|
2 |
A1 |
1655 |
1655 |
19.49 |
|
|
|
3 |
A1 |
870 |
870 |
79.12 |
|
|
|
4 |
B1 |
590 |
590 |
275.76 |
|
|
|
5 |
B2 |
3573 |
3573 |
18.25 |
|
|
|
6 |
B2 |
489 |
489 |
183.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5328.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5328.3 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.