Vibrational Frequencies calculated at MP2=FULL/3-21G
| 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' |
1934 |
1846 |
439.73 |
204.20 |
0.49 |
0.65 |
| 2 |
A' |
924 |
882 |
137.15 |
27.75 |
0.66 |
0.80 |
| 3 |
A' |
873 |
833 |
41.03 |
21.90 |
0.69 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 1865.1 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1780.8 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.