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 |
874 |
841 |
5.68 |
1262604.00 |
0.33 |
0.50 |
2 |
A1 |
394 |
379 |
13.10 |
539.27 |
0.31 |
0.48 |
3 |
B2 |
991 |
954 |
875.98 |
4321.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1130.1 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 1086.9 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.