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 |
A' |
1810 |
1741 |
301.15 |
23.57 |
0.65 |
0.79 |
| 2 |
A' |
828 |
796 |
119.98 |
28.38 |
0.73 |
0.84 |
| 3 |
A' |
533 |
513 |
0.30 |
5.75 |
0.43 |
0.60 |
Unscaled Zero Point Vibrational Energy (zpe) 1585.7 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 1525.2 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.