Vibrational Frequencies calculated at MP2/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 |
A |
2514 |
2387 |
6.58 |
198.66 |
0.08 |
0.14 |
2 |
A |
766 |
727 |
0.02 |
17.32 |
0.45 |
0.62 |
3 |
A |
372 |
354 |
6.20 |
12.80 |
0.75 |
0.86 |
4 |
A |
307 |
291 |
0.04 |
10.93 |
0.23 |
0.37 |
5 |
B |
2516 |
2389 |
8.67 |
117.79 |
0.75 |
0.86 |
6 |
B |
759 |
721 |
10.59 |
6.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3616.6 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 3434.0 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.