Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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' |
2703 |
2601 |
80.61 |
224.90 |
0.36 |
0.53 |
| 2 |
A' |
1869 |
1798 |
73.95 |
17.49 |
0.53 |
0.69 |
| 3 |
A' |
1097 |
1056 |
38.94 |
5.30 |
0.43 |
0.60 |
Unscaled Zero Point Vibrational Energy (zpe) 2834.3 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 2727.5 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.