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' |
2786 |
2645 |
94.05 |
237.17 |
0.44 |
0.61 |
| 2 |
A' |
1940 |
1842 |
60.98 |
83.44 |
0.69 |
0.81 |
| 3 |
A' |
1128 |
1071 |
47.52 |
3.73 |
0.38 |
0.55 |
Unscaled Zero Point Vibrational Energy (zpe) 2927.1 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2779.0 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.