Vibrational Frequencies calculated at MP3=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 |
3254 |
3254 |
6.56 |
|
|
|
| 2 |
A1 |
2919 |
2919 |
19.62 |
|
|
|
| 3 |
A1 |
1554 |
1554 |
37.33 |
|
|
|
| 4 |
A1 |
1331 |
1331 |
1.57 |
|
|
|
| 5 |
B1 |
749 |
749 |
74.70 |
|
|
|
| 6 |
B1 |
578 |
578 |
2.46 |
|
|
|
| 7 |
B2 |
3335 |
3335 |
0.04 |
|
|
|
| 8 |
B2 |
938 |
938 |
51.71 |
|
|
|
| 9 |
B2 |
429 |
429 |
1.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7544.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7544.2 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.