Vibrational Frequencies calculated at MP2/cc-pVDZ
| 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' |
3782 |
3602 |
109.08 |
76.16 |
0.26 |
0.42 |
| 2 |
A' |
1173 |
1117 |
42.33 |
5.59 |
0.61 |
0.76 |
| 3 |
A' |
851 |
811 |
63.78 |
8.11 |
0.28 |
0.44 |
Unscaled Zero Point Vibrational Energy (zpe) 2902.9 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2765.0 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.