Vibrational Frequencies calculated at B2PLYP=FULL/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' |
2848 |
2730 |
177.34 |
233.42 |
0.33 |
0.49 |
| 2 |
A' |
1620 |
1553 |
63.30 |
10.77 |
0.71 |
0.83 |
| 3 |
A' |
1552 |
1487 |
7.64 |
20.58 |
0.63 |
0.77 |
Unscaled Zero Point Vibrational Energy (zpe) 3009.7 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 2884.8 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.