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 |
A1 |
1089 |
1089 |
18.32 |
22.33 |
0.19 |
0.32 |
| 2 |
A1 |
492 |
492 |
32.21 |
4.16 |
0.72 |
0.84 |
| 3 |
B2 |
1300 |
1300 |
126.68 |
10.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1440.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1440.4 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.