Vibrational Frequencies calculated at MP2=FULL/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' |
3815 |
3622 |
45.22 |
40.92 |
0.29 |
0.45 |
| 2 |
A' |
1415 |
1343 |
66.45 |
3.11 |
0.69 |
0.81 |
| 3 |
A' |
998 |
947 |
0.84 |
5.67 |
0.25 |
0.41 |
Unscaled Zero Point Vibrational Energy (zpe) 3113.4 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2955.9 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.