Vibrational Frequencies calculated at B2PLYP=FULL/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
712 |
712 |
0.00 |
8.69 |
0.08 |
0.15 |
2 |
Ag |
374 |
374 |
0.00 |
0.47 |
0.44 |
0.61 |
3 |
B1u |
668 |
668 |
217.78 |
0.00 |
0.00 |
0.00 |
4 |
B2u |
609 |
609 |
289.28 |
0.00 |
0.00 |
0.00 |
5 |
B3g |
589 |
589 |
0.00 |
0.17 |
0.75 |
0.86 |
6 |
B3u |
302 |
302 |
226.91 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1627.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1627.2 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.