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 |
A |
3594 |
3594 |
0.02 |
|
|
|
2 |
A |
3494 |
3494 |
1.52 |
|
|
|
3 |
A |
1707 |
1707 |
10.33 |
|
|
|
4 |
A |
1363 |
1363 |
4.59 |
|
|
|
5 |
A |
1147 |
1147 |
11.14 |
|
|
|
6 |
A |
855 |
855 |
52.82 |
|
|
|
7 |
A |
422 |
422 |
40.34 |
|
|
|
8 |
B |
3600 |
3600 |
1.13 |
|
|
|
9 |
B |
3485 |
3485 |
15.15 |
|
|
|
10 |
B |
1695 |
1695 |
10.22 |
|
|
|
11 |
B |
1323 |
1323 |
5.89 |
|
|
|
12 |
B |
1050 |
1050 |
134.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11866.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11866.8 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.