Vibrational Frequencies calculated at MP2/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
707 |
662 |
0.00 |
3.79 |
0.06 |
0.12 |
2 |
Ag |
375 |
351 |
0.00 |
0.24 |
0.31 |
0.48 |
3 |
B1u |
709 |
664 |
228.88 |
0.00 |
0.00 |
0.00 |
4 |
B2u |
588 |
551 |
301.92 |
0.00 |
0.00 |
0.00 |
5 |
B3g |
587 |
549 |
0.00 |
0.80 |
0.75 |
0.86 |
6 |
B3u |
297 |
278 |
191.69 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1630.7 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 1527.2 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.