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 |
A |
3152 |
2957 |
37.72 |
|
|
|
| 2 |
A |
3125 |
2932 |
26.95 |
|
|
|
| 3 |
A |
3049 |
2861 |
5.79 |
|
|
|
| 4 |
A |
1576 |
1479 |
5.07 |
|
|
|
| 5 |
A |
1486 |
1394 |
11.42 |
|
|
|
| 6 |
A |
1469 |
1379 |
8.03 |
|
|
|
| 7 |
A |
1142 |
1072 |
10.36 |
|
|
|
| 8 |
A |
1012 |
949 |
3.66 |
|
|
|
| 9 |
A |
815 |
765 |
56.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8412.6 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 7893.5 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.