Vibrational Frequencies calculated at MP3=FULL/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 |
3433 |
3199 |
17.95 |
|
|
|
| 2 |
A1 |
1572 |
1464 |
8.52 |
|
|
|
| 3 |
A1 |
994 |
926 |
17.28 |
|
|
|
| 4 |
E |
3517 |
3277 |
6.82 |
|
|
|
| 4 |
E |
3517 |
3277 |
6.82 |
|
|
|
| 5 |
E |
1722 |
1604 |
16.81 |
|
|
|
| 5 |
E |
1722 |
1604 |
16.81 |
|
|
|
| 6 |
E |
1164 |
1084 |
24.22 |
|
|
|
| 6 |
E |
1164 |
1084 |
24.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9402.2 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 8759.1 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.