Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1802 |
1713 |
22.42 |
32.02 |
0.08 |
0.16 |
2 |
A1 |
796 |
757 |
157.08 |
51.19 |
0.20 |
0.33 |
3 |
B2 |
20i |
19i |
109.85 |
12.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1288.8 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1225.6 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.