Vibrational Frequencies calculated at B2PLYP=FULLultrafine/STO-3G
| 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' |
3789 |
3789 |
0.00 |
|
|
|
| 2 |
A' |
1035 |
1035 |
0.00 |
|
|
|
| 3 |
A' |
725 |
725 |
0.00 |
|
|
|
| 4 |
A" |
355 |
355 |
143.10 |
|
|
|
| 5 |
A" |
243 |
243 |
71.22 |
|
|
|
| 6 |
E' |
3798 |
3798 |
80.63 |
|
|
|
| 6 |
E' |
3798 |
3798 |
80.63 |
|
|
|
| 7 |
E' |
1135 |
1135 |
54.29 |
|
|
|
| 7 |
E' |
1135 |
1135 |
54.29 |
|
|
|
| 8 |
E' |
956 |
956 |
112.00 |
|
|
|
| 8 |
E' |
956 |
956 |
112.00 |
|
|
|
| 9 |
E' |
219 |
219 |
23.07 |
|
|
|
| 9 |
E' |
219 |
219 |
23.07 |
|
|
|
| 10 |
E" |
371 |
371 |
0.00 |
|
|
|
| 10 |
E" |
371 |
371 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9551.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9551.0 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.