Vibrational Frequencies calculated at MP2/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 |
1971 |
1868 |
447.92 |
10.79 |
0.20 |
0.34 |
| 2 |
A1 |
971 |
920 |
72.44 |
7.26 |
0.08 |
0.15 |
| 3 |
A1 |
591 |
560 |
7.73 |
1.61 |
0.75 |
0.86 |
| 4 |
B1 |
771 |
731 |
37.89 |
0.84 |
0.75 |
0.86 |
| 5 |
B2 |
1246 |
1181 |
462.33 |
0.34 |
0.75 |
0.86 |
| 6 |
B2 |
623 |
590 |
7.04 |
3.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3085.7 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2925.0 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.