Vibrational Frequencies calculated at B2PLYP=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 |
1155 |
1096 |
0.00 |
|
|
|
| 2 |
A1 |
412 |
390 |
0.00 |
|
|
|
| 3 |
A1 |
177 |
168 |
0.00 |
|
|
|
| 4 |
B1 |
24 |
22 |
0.00 |
|
|
|
| 5 |
B2 |
745 |
707 |
165.48 |
|
|
|
| 6 |
B2 |
300 |
285 |
4.96 |
|
|
|
| 7 |
E |
937 |
889 |
317.65 |
|
|
|
| 7 |
E |
937 |
889 |
317.65 |
|
|
|
| 8 |
E |
504 |
478 |
9.32 |
|
|
|
| 8 |
E |
504 |
478 |
9.32 |
|
|
|
| 9 |
E |
101 |
96 |
1.21 |
|
|
|
| 9 |
E |
101 |
96 |
1.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2948.9 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 2796.7 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.