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 |
2496 |
2496 |
19.43 |
|
|
|
2 |
A1 |
1801 |
1801 |
5.51 |
|
|
|
3 |
A1 |
1013 |
1013 |
0.30 |
|
|
|
4 |
A1 |
914 |
914 |
17.11 |
|
|
|
5 |
A2 |
1204 |
1204 |
0.00 |
|
|
|
6 |
B1 |
2510 |
2510 |
41.98 |
|
|
|
7 |
B1 |
829 |
829 |
18.59 |
|
|
|
8 |
B2 |
1418 |
1418 |
496.95 |
|
|
|
9 |
B2 |
1126 |
1126 |
206.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6655.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6655.7 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.