Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
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' |
3033 |
3033 |
134.75 |
63.49 |
0.33 |
0.49 |
2 |
A' |
1581 |
1581 |
17.57 |
12.29 |
0.67 |
0.81 |
3 |
A' |
1500 |
1500 |
1.81 |
2.30 |
0.45 |
0.62 |
Unscaled Zero Point Vibrational Energy (zpe) 3056.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3056.8 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.