Vibrational Frequencies calculated at MP2=FULL/6-31+G**
| 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 |
714 |
671 |
55.87 |
12.91 |
0.19 |
0.32 |
| 2 |
A1 |
258 |
242 |
6.14 |
1.76 |
0.70 |
0.82 |
| 3 |
B2 |
689 |
647 |
106.59 |
7.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 830.5 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 780.0 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.