Vibrational Frequencies calculated at B2PLYP=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 |
1329 |
1264 |
219.54 |
|
|
|
| 2 |
A1 |
735 |
699 |
61.60 |
|
|
|
| 3 |
A1 |
573 |
545 |
3.00 |
|
|
|
| 4 |
A1 |
520 |
495 |
27.74 |
|
|
|
| 5 |
A1 |
158 |
150 |
0.01 |
|
|
|
| 6 |
A2 |
512 |
487 |
0.00 |
|
|
|
| 7 |
B1 |
870 |
828 |
262.20 |
|
|
|
| 8 |
B1 |
514 |
488 |
20.23 |
|
|
|
| 9 |
B1 |
251 |
239 |
0.02 |
|
|
|
| 10 |
B2 |
813 |
773 |
503.90 |
|
|
|
| 11 |
B2 |
583 |
554 |
27.37 |
|
|
|
| 12 |
B2 |
502 |
478 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3679.8 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 3499.5 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.