Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
| 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 |
3311 |
3144 |
5.65 |
|
|
|
| 2 |
A1 |
1792 |
1702 |
53.05 |
|
|
|
| 3 |
A1 |
1312 |
1245 |
33.35 |
|
|
|
| 4 |
A1 |
1040 |
987 |
58.27 |
|
|
|
| 5 |
A1 |
235 |
223 |
2.17 |
|
|
|
| 6 |
A2 |
879 |
835 |
0.00 |
|
|
|
| 7 |
A2 |
527 |
500 |
0.00 |
|
|
|
| 8 |
B1 |
804 |
763 |
41.42 |
|
|
|
| 9 |
B2 |
3281 |
3115 |
5.13 |
|
|
|
| 10 |
B2 |
1425 |
1353 |
32.28 |
|
|
|
| 11 |
B2 |
1175 |
1116 |
112.56 |
|
|
|
| 12 |
B2 |
785 |
746 |
28.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8283.1 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7864.0 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.