Vibrational Frequencies calculated at MP2/Def2TZVPP
| 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' |
3031 |
2884 |
106.61 |
209.36 |
0.33 |
0.49 |
| 2 |
A' |
1585 |
1508 |
34.32 |
8.19 |
0.51 |
0.67 |
| 3 |
A' |
1484 |
1412 |
10.07 |
11.82 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 3049.6 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 2901.7 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.