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 |
1082 |
1041 |
8.00 |
1.79 |
0.60 |
0.75 |
2 |
A1 |
764 |
735 |
120.06 |
13.88 |
0.10 |
0.18 |
3 |
B2 |
529 |
508 |
35.84 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1187.2 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 1141.9 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.