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 |
998 |
998 |
122.81 |
|
|
|
| 2 |
A1 |
644 |
644 |
16.93 |
|
|
|
| 3 |
A1 |
581 |
581 |
0.33 |
|
|
|
| 4 |
A1 |
405 |
405 |
40.17 |
|
|
|
| 5 |
A1 |
94 |
94 |
0.08 |
|
|
|
| 6 |
A2 |
406 |
406 |
0.00 |
|
|
|
| 7 |
B1 |
802 |
802 |
118.30 |
|
|
|
| 8 |
B1 |
403 |
403 |
35.70 |
|
|
|
| 9 |
B1 |
234 |
234 |
1.01 |
|
|
|
| 10 |
B2 |
843 |
843 |
206.63 |
|
|
|
| 11 |
B2 |
445 |
445 |
37.69 |
|
|
|
| 12 |
B2 |
355 |
355 |
3.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3105.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3105.2 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.