Vibrational Frequencies calculated at MP2=FULL/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 |
A1 |
709 |
687 |
53.82 |
13.19 |
0.17 |
0.29 |
| 2 |
A1 |
254 |
246 |
5.11 |
1.45 |
0.70 |
0.82 |
| 3 |
B2 |
685 |
664 |
101.29 |
7.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 823.9 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 798.6 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.