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 |
A' |
3169 |
3169 |
2.36 |
|
|
|
| 2 |
A' |
3125 |
3125 |
5.78 |
|
|
|
| 3 |
A' |
2011 |
2011 |
243.30 |
|
|
|
| 4 |
A' |
1499 |
1499 |
4.15 |
|
|
|
| 5 |
A' |
1221 |
1221 |
8.40 |
|
|
|
| 6 |
A' |
882 |
882 |
410.02 |
|
|
|
| 7 |
A' |
679 |
679 |
93.04 |
|
|
|
| 8 |
A' |
486 |
486 |
28.39 |
|
|
|
| 9 |
A" |
3282 |
3282 |
1.85 |
|
|
|
| 10 |
A" |
1146 |
1146 |
6.03 |
|
|
|
| 11 |
A" |
965 |
965 |
10.48 |
|
|
|
| 12 |
A" |
355 |
355 |
3.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9408.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9408.7 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.