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 |
A' |
2804 |
2804 |
79.94 |
161.35 |
0.33 |
0.50 |
| 2 |
A' |
1761 |
1761 |
42.96 |
13.84 |
0.42 |
0.59 |
| 3 |
A' |
1139 |
1139 |
33.32 |
14.85 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2852.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2852.1 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.