Vibrational Frequencies calculated at B2PLYP=FULL/3-21G*
| 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' |
3684 |
3684 |
50.07 |
|
|
|
| 2 |
A' |
759 |
759 |
0.00 |
|
|
|
| 3 |
A' |
579 |
579 |
0.02 |
|
|
|
| 4 |
A" |
317 |
317 |
476.84 |
|
|
|
| 5 |
A" |
262 |
262 |
94.55 |
|
|
|
| 6 |
E' |
3684 |
3684 |
50.07 |
|
|
|
| 6 |
E' |
3683 |
3683 |
0.00 |
|
|
|
| 7 |
E' |
1030 |
1030 |
101.30 |
|
|
|
| 7 |
E' |
1030 |
1030 |
101.29 |
|
|
|
| 8 |
E' |
591 |
591 |
301.34 |
|
|
|
| 8 |
E' |
591 |
591 |
301.33 |
|
|
|
| 9 |
E' |
255 |
255 |
32.81 |
|
|
|
| 9 |
E' |
255 |
255 |
32.80 |
|
|
|
| 10 |
E" |
321 |
321 |
0.29 |
|
|
|
| 10 |
E" |
321 |
321 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8680.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8680.6 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.