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 |
A |
3754 |
3570 |
75.49 |
|
|
|
| 2 |
A |
3516 |
3344 |
24.99 |
|
|
|
| 3 |
A |
1613 |
1534 |
53.28 |
|
|
|
| 4 |
A |
1551 |
1475 |
204.08 |
|
|
|
| 5 |
A |
1236 |
1175 |
141.50 |
|
|
|
| 6 |
A |
1115 |
1060 |
70.64 |
|
|
|
| 7 |
A |
711 |
676 |
2.76 |
|
|
|
| 8 |
A |
628 |
597 |
1.08 |
|
|
|
| 9 |
A |
188 |
179 |
249.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7155.0 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 6804.4 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.