Vibrational Frequencies calculated at B2PLYP=FULL/6-311G*
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 |
834 |
834 |
115.78 |
7.29 |
0.33 |
0.49 |
2 |
A1 |
346 |
346 |
11.80 |
1.37 |
0.66 |
0.80 |
3 |
B2 |
822 |
822 |
168.19 |
6.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1001.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1001.6 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.