Vibrational Frequencies calculated at MP2=FULL/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 |
2326 |
2216 |
33.53 |
236.97 |
0.04 |
0.08 |
| 2 |
A1 |
1015 |
967 |
260.71 |
13.27 |
0.70 |
0.83 |
| 3 |
A1 |
855 |
815 |
83.74 |
5.01 |
0.40 |
0.58 |
| 4 |
E |
2335 |
2224 |
152.84 |
61.96 |
0.75 |
0.86 |
| 4 |
E |
2335 |
2224 |
152.84 |
61.96 |
0.75 |
0.86 |
| 5 |
E |
994 |
947 |
117.26 |
19.54 |
0.75 |
0.86 |
| 5 |
E |
994 |
947 |
117.26 |
19.54 |
0.75 |
0.86 |
| 6 |
E |
732 |
697 |
64.83 |
15.77 |
0.75 |
0.86 |
| 6 |
E |
732 |
697 |
64.83 |
15.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6158.3 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 5867.0 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.