Vibrational Frequencies calculated at B2PLYP=FULL/6-31G**
| 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' |
3204 |
3204 |
2.11 |
|
|
|
| 2 |
A' |
3148 |
3148 |
13.69 |
|
|
|
| 3 |
A' |
2034 |
2034 |
198.28 |
|
|
|
| 4 |
A' |
1525 |
1525 |
1.88 |
|
|
|
| 5 |
A' |
1233 |
1233 |
9.69 |
|
|
|
| 6 |
A' |
913 |
913 |
370.51 |
|
|
|
| 7 |
A' |
684 |
684 |
83.15 |
|
|
|
| 8 |
A' |
492 |
492 |
23.13 |
|
|
|
| 9 |
A" |
3318 |
3318 |
3.28 |
|
|
|
| 10 |
A" |
1157 |
1157 |
6.33 |
|
|
|
| 11 |
A" |
973 |
973 |
7.63 |
|
|
|
| 12 |
A" |
358 |
358 |
3.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9520.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9520.6 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.