Vibrational Frequencies calculated at MP3/6-31+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 |
3581 |
3332 |
0.08 |
|
|
|
| 2 |
A1 |
2660 |
2475 |
1184.49 |
|
|
|
| 3 |
A1 |
1179 |
1097 |
174.52 |
|
|
|
| 4 |
A1 |
175 |
163 |
14.13 |
|
|
|
| 5 |
E |
3720 |
3461 |
12.09 |
|
|
|
| 5 |
E |
3720 |
3461 |
12.09 |
|
|
|
| 6 |
E |
1707 |
1588 |
28.69 |
|
|
|
| 6 |
E |
1707 |
1588 |
28.69 |
|
|
|
| 7 |
E |
718 |
668 |
81.18 |
|
|
|
| 7 |
E |
718 |
668 |
81.18 |
|
|
|
| 8 |
E |
238 |
221 |
19.59 |
|
|
|
| 8 |
E |
238 |
221 |
19.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10179.0 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 9471.6 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.