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 |
1990 |
1990 |
398.12 |
6.62 |
0.30 |
0.46 |
| 2 |
A1 |
977 |
977 |
49.13 |
7.23 |
0.10 |
0.18 |
| 3 |
A1 |
574 |
574 |
5.39 |
1.21 |
0.75 |
0.86 |
| 4 |
B1 |
767 |
767 |
34.69 |
0.87 |
0.75 |
0.86 |
| 5 |
B2 |
1293 |
1293 |
398.63 |
0.42 |
0.75 |
0.86 |
| 6 |
B2 |
614 |
614 |
8.23 |
2.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3106.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3106.9 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.