Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
1792 |
1792 |
177.78 |
|
|
|
| 2 |
A1 |
1046 |
1046 |
190.39 |
|
|
|
| 3 |
A1 |
633 |
633 |
3.20 |
|
|
|
| 4 |
A1 |
438 |
438 |
0.38 |
|
|
|
| 5 |
A1 |
266 |
266 |
0.29 |
|
|
|
| 6 |
A2 |
156 |
156 |
0.00 |
|
|
|
| 7 |
B1 |
607 |
607 |
11.16 |
|
|
|
| 8 |
B1 |
329 |
329 |
0.16 |
|
|
|
| 9 |
B2 |
1344 |
1344 |
151.07 |
|
|
|
| 10 |
B2 |
983 |
983 |
142.03 |
|
|
|
| 11 |
B2 |
462 |
462 |
0.97 |
|
|
|
| 12 |
B2 |
189 |
189 |
2.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4123.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4123.2 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.