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 |
A1 |
705 |
676 |
53.37 |
13.32 |
0.17 |
0.29 |
| 2 |
A1 |
252 |
242 |
5.09 |
1.47 |
0.70 |
0.82 |
| 3 |
B2 |
681 |
653 |
100.79 |
7.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 819.0 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 785.4 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.