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 |
A |
3301 |
3075 |
7.99 |
|
|
|
| 2 |
A |
1363 |
1269 |
64.37 |
|
|
|
| 3 |
A |
1194 |
1112 |
206.72 |
|
|
|
| 4 |
A |
899 |
837 |
51.93 |
|
|
|
| 5 |
A |
808 |
752 |
29.87 |
|
|
|
| 6 |
A |
415 |
387 |
2.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3989.7 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3716.8 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.