Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pVDZ
| 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' |
1205 |
1159 |
8.83 |
32.77 |
0.28 |
0.43 |
| 2 |
A' |
1081 |
1039 |
142.48 |
7.75 |
0.32 |
0.49 |
| 3 |
A' |
288 |
277 |
36.32 |
6.79 |
0.57 |
0.72 |
Unscaled Zero Point Vibrational Energy (zpe) 1286.6 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 1237.4 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.