Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31+G**
| 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' |
3195 |
3195 |
13.26 |
|
|
|
| 2 |
A' |
1490 |
1490 |
6.78 |
|
|
|
| 3 |
A' |
1164 |
1164 |
131.77 |
|
|
|
| 4 |
A' |
641 |
641 |
44.82 |
|
|
|
| 5 |
A" |
3358 |
3358 |
7.99 |
|
|
|
| 6 |
A" |
1184 |
1184 |
7.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5515.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5515.4 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.