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 |
A1 |
3204 |
2996 |
10.09 |
|
|
|
| 2 |
A1 |
1498 |
1401 |
0.55 |
|
|
|
| 3 |
A1 |
737 |
689 |
14.28 |
|
|
|
| 4 |
A1 |
292 |
273 |
0.66 |
|
|
|
| 5 |
A2 |
1211 |
1133 |
0.00 |
|
|
|
| 6 |
B1 |
3286 |
3073 |
0.57 |
|
|
|
| 7 |
B1 |
928 |
868 |
0.84 |
|
|
|
| 8 |
B2 |
1360 |
1272 |
65.60 |
|
|
|
| 9 |
B2 |
800 |
749 |
116.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6658.1 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 6226.7 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.