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 |
A1 |
1341 |
1341 |
192.05 |
|
|
|
| 2 |
A1 |
796 |
796 |
236.42 |
|
|
|
| 3 |
A1 |
541 |
541 |
99.34 |
|
|
|
| 4 |
B1 |
724 |
724 |
10.68 |
|
|
|
| 5 |
B2 |
1876 |
1876 |
428.35 |
|
|
|
| 6 |
B2 |
535 |
535 |
4.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2906.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2906.7 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.