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' |
3373 |
3211 |
13.20 |
91.37 |
0.34 |
0.50 |
2 |
A' |
1253 |
1193 |
43.73 |
7.49 |
0.69 |
0.82 |
3 |
A' |
675 |
643 |
2.16 |
15.51 |
0.36 |
0.52 |
Unscaled Zero Point Vibrational Energy (zpe) 2650.7 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 2523.5 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.