Vibrational Frequencies calculated at MP2/CEP-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 |
1256 |
1192 |
565.40 |
0.66 |
0.51 |
0.67 |
| 2 |
A1 |
705 |
669 |
34.20 |
5.33 |
0.09 |
0.17 |
| 3 |
A1 |
427 |
405 |
9.47 |
1.57 |
0.53 |
0.69 |
| 4 |
B1 |
605 |
574 |
57.83 |
1.37 |
0.75 |
0.86 |
| 5 |
B2 |
1446 |
1372 |
384.82 |
0.03 |
0.75 |
0.86 |
| 6 |
B2 |
346 |
328 |
4.16 |
1.82 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2391.5 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2270.5 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.