Vibrational Frequencies calculated at MP2/6-31G**
| 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 |
1350 |
1265 |
165.05 |
|
|
|
| 2 |
A1 |
810 |
759 |
220.33 |
|
|
|
| 3 |
A1 |
557 |
521 |
80.28 |
|
|
|
| 4 |
B1 |
733 |
686 |
11.33 |
|
|
|
| 5 |
B2 |
2010 |
1882 |
224.28 |
|
|
|
| 6 |
B2 |
546 |
511 |
7.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3002.5 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 2811.9 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.