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 |
A1 |
2068 |
1941 |
430.50 |
|
|
|
| 2 |
A1 |
1011 |
949 |
54.61 |
|
|
|
| 3 |
A1 |
583 |
547 |
5.79 |
|
|
|
| 4 |
B1 |
786 |
738 |
42.51 |
|
|
|
| 5 |
B2 |
1351 |
1268 |
407.38 |
|
|
|
| 6 |
B2 |
632 |
593 |
11.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3215.9 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3018.5 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.