Vibrational Frequencies calculated at B2PLYP=FULL/daug-cc-pVTZ
| 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' |
3749 |
3749 |
44.70 |
56.70 |
0.17 |
0.29 |
| 2 |
A' |
1403 |
1403 |
58.53 |
3.22 |
0.36 |
0.53 |
| 3 |
A' |
965 |
965 |
6.68 |
11.30 |
0.20 |
0.34 |
Unscaled Zero Point Vibrational Energy (zpe) 3058.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3058.6 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.