Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pCVTZ
| 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' |
3740 |
3740 |
45.36 |
55.99 |
0.18 |
0.30 |
| 2 |
A' |
1405 |
1405 |
58.56 |
3.15 |
0.39 |
0.56 |
| 3 |
A' |
964 |
964 |
6.65 |
11.37 |
0.21 |
0.35 |
Unscaled Zero Point Vibrational Energy (zpe) 3054.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3054.8 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.