Vibrational Frequencies calculated at MP2=FULL/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 |
1686 |
1602 |
267.23 |
|
|
|
| 2 |
A1 |
378 |
359 |
15.88 |
|
|
|
| 3 |
A1 |
171 |
163 |
0.04 |
|
|
|
| 4 |
B1 |
492 |
467 |
4.60 |
|
|
|
| 5 |
B2 |
678 |
644 |
483.25 |
|
|
|
| 6 |
B2 |
326 |
310 |
11.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1865.4 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1772.3 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.