Vibrational Frequencies calculated at MP3/TZVP
| 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 |
893 |
835 |
11.65 |
|
|
|
| 2 |
A |
687 |
643 |
6.83 |
|
|
|
| 3 |
A |
350 |
327 |
0.19 |
|
|
|
| 4 |
A |
120 |
112 |
0.34 |
|
|
|
| 5 |
B |
702 |
657 |
15.19 |
|
|
|
| 6 |
B |
463 |
433 |
1.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1607.3 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1503.1 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.