Vibrational Frequencies calculated at MP3/6-31G*
| 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 |
1410 |
1324 |
248.70 |
|
|
|
| 2 |
A1 |
811 |
762 |
50.71 |
|
|
|
| 3 |
A1 |
649 |
609 |
2.26 |
|
|
|
| 4 |
A1 |
559 |
525 |
34.47 |
|
|
|
| 5 |
A1 |
181 |
170 |
0.02 |
|
|
|
| 6 |
A2 |
547 |
513 |
0.00 |
|
|
|
| 7 |
B1 |
958 |
899 |
246.53 |
|
|
|
| 8 |
B1 |
554 |
520 |
28.96 |
|
|
|
| 9 |
B1 |
277 |
260 |
0.37 |
|
|
|
| 10 |
B2 |
931 |
873 |
451.07 |
|
|
|
| 11 |
B2 |
626 |
587 |
39.83 |
|
|
|
| 12 |
B2 |
539 |
506 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4019.8 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3773.0 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.