Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pVDZ
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 |
1776 |
1708 |
25.00 |
36.06 |
0.05 |
0.09 |
2 |
A1 |
775 |
745 |
152.27 |
49.29 |
0.16 |
0.28 |
3 |
B2 |
136i |
131i |
106.57 |
11.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1207.0 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 1160.9 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.