Vibrational Frequencies calculated at MP3/6-31G*
| 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 |
3101 |
2910 |
19.03 |
|
|
|
| 2 |
A1 |
1245 |
1169 |
10.08 |
|
|
|
| 3 |
A1 |
515 |
483 |
8.04 |
|
|
|
| 4 |
E |
3193 |
2997 |
13.35 |
|
|
|
| 4 |
E |
3193 |
2997 |
13.35 |
|
|
|
| 5 |
E |
1492 |
1400 |
4.88 |
|
|
|
| 5 |
E |
1492 |
1400 |
4.88 |
|
|
|
| 6 |
E |
636 |
597 |
2.26 |
|
|
|
| 6 |
E |
636 |
597 |
2.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7751.6 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 7275.7 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.