Vibrational Frequencies calculated at MP2=FULL/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' |
1115 |
1060 |
13.90 |
37.96 |
0.71 |
0.83 |
| 2 |
A' |
662 |
629 |
10.75 |
8.43 |
0.34 |
0.51 |
| 3 |
A' |
360 |
342 |
9.55 |
9.62 |
0.63 |
0.77 |
Unscaled Zero Point Vibrational Energy (zpe) 1068.7 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 1015.7 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.