Vibrational Frequencies calculated at MP2=FULL/aug-cc-pCVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
844 |
844 |
135.62 |
4.33 |
0.56 |
0.72 |
| 2 |
A1 |
338 |
338 |
18.39 |
0.83 |
0.12 |
0.21 |
| 3 |
B2 |
858 |
858 |
181.06 |
5.84 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1020.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1020.0 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.