Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
1031 |
1031 |
112.51 |
|
|
|
| 2 |
A1 |
615 |
615 |
31.67 |
|
|
|
| 3 |
A1 |
538 |
538 |
0.03 |
|
|
|
| 4 |
A1 |
379 |
379 |
28.81 |
|
|
|
| 5 |
A1 |
103 |
103 |
0.05 |
|
|
|
| 6 |
A2 |
369 |
369 |
0.00 |
|
|
|
| 7 |
B1 |
759 |
759 |
137.84 |
|
|
|
| 8 |
B1 |
374 |
374 |
21.54 |
|
|
|
| 9 |
B1 |
210 |
210 |
0.21 |
|
|
|
| 10 |
B2 |
787 |
787 |
220.30 |
|
|
|
| 11 |
B2 |
416 |
416 |
25.38 |
|
|
|
| 12 |
B2 |
348 |
348 |
1.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2963.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2963.6 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.