Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G(2df,p)
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 |
3186 |
3186 |
13.40 |
|
|
|
2 |
A1 |
2882 |
2882 |
13.30 |
|
|
|
3 |
A1 |
1515 |
1515 |
45.57 |
|
|
|
4 |
A1 |
1286 |
1286 |
5.91 |
|
|
|
5 |
B1 |
745 |
745 |
57.32 |
|
|
|
6 |
B1 |
651 |
651 |
10.99 |
|
|
|
7 |
B2 |
3253 |
3253 |
1.75 |
|
|
|
8 |
B2 |
938 |
938 |
42.52 |
|
|
|
9 |
B2 |
389 |
389 |
2.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7422.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7422.3 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.