Vibrational Frequencies calculated at MP2/aug-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' |
2037 |
1954 |
399.50 |
259.09 |
0.36 |
0.53 |
| 2 |
A' |
865 |
829 |
68.00 |
12.49 |
0.46 |
0.63 |
| 3 |
A' |
791 |
758 |
135.60 |
8.65 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 1846.2 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1770.6 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.