Vibrational Frequencies calculated at B2PLYP=FULLultrafine/cc-pCVTZ
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 |
2677 |
2677 |
1.12 |
|
|
|
2 |
A |
904 |
904 |
0.13 |
|
|
|
3 |
A |
519 |
519 |
0.03 |
|
|
|
4 |
A |
448 |
448 |
13.30 |
|
|
|
5 |
B |
2680 |
2680 |
3.67 |
|
|
|
6 |
B |
905 |
905 |
6.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4066.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4066.5 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.