Vibrational Frequencies calculated at MP2=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 |
765 |
721 |
5.88 |
|
|
|
| 2 |
A |
632 |
596 |
12.67 |
|
|
|
| 3 |
A |
328 |
309 |
0.00 |
|
|
|
| 4 |
A |
119 |
112 |
0.36 |
|
|
|
| 5 |
B |
679 |
640 |
19.48 |
|
|
|
| 6 |
B |
445 |
420 |
1.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1484.1 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1398.3 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.