Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVQZ
| 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 |
869 |
831 |
130.75 |
7.45 |
0.53 |
0.69 |
| 2 |
A1 |
368 |
352 |
8.18 |
0.60 |
0.52 |
0.68 |
| 3 |
B2 |
849 |
812 |
185.71 |
5.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1042.5 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 997.1 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.