Vibrational Frequencies calculated at B2PLYP=FULL/6-311G**
| 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 |
3244 |
3244 |
0.76 |
|
|
|
| 2 |
A1 |
1627 |
1627 |
33.22 |
|
|
|
| 3 |
A1 |
1195 |
1195 |
2.14 |
|
|
|
| 4 |
A1 |
587 |
587 |
8.32 |
|
|
|
| 5 |
A1 |
109 |
109 |
0.02 |
|
|
|
| 6 |
A2 |
895 |
895 |
0.00 |
|
|
|
| 7 |
A2 |
379 |
379 |
0.00 |
|
|
|
| 8 |
B1 |
689 |
689 |
71.12 |
|
|
|
| 9 |
B2 |
3222 |
3222 |
16.21 |
|
|
|
| 10 |
B2 |
1297 |
1297 |
45.42 |
|
|
|
| 11 |
B2 |
767 |
767 |
70.06 |
|
|
|
| 12 |
B2 |
476 |
476 |
2.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7242.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7242.3 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.