Vibrational Frequencies calculated at B2PLYP=FULL/3-21G*
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' |
3398 |
3398 |
31.55 |
146.23 |
0.31 |
0.47 |
2 |
A' |
1213 |
1213 |
55.31 |
14.86 |
0.58 |
0.73 |
3 |
A' |
828 |
828 |
24.33 |
22.54 |
0.32 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 2719.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2719.4 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.