Vibrational Frequencies calculated at MP2=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 |
3249 |
3036 |
12.96 |
|
|
|
| 2 |
A1 |
2924 |
2732 |
20.87 |
|
|
|
| 3 |
A1 |
1540 |
1439 |
42.04 |
|
|
|
| 4 |
A1 |
1318 |
1232 |
1.88 |
|
|
|
| 5 |
B1 |
733 |
685 |
72.89 |
|
|
|
| 6 |
B1 |
600 |
561 |
9.49 |
|
|
|
| 7 |
B2 |
3336 |
3117 |
0.99 |
|
|
|
| 8 |
B2 |
937 |
876 |
54.19 |
|
|
|
| 9 |
B2 |
400 |
374 |
2.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7518.5 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7025.2 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.