Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
| 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 |
730 |
730 |
0.01 |
6.46 |
0.16 |
0.27 |
| 2 |
A1 |
264 |
264 |
2.99 |
1.74 |
0.75 |
0.86 |
| 3 |
B2 |
699 |
699 |
5.41 |
4.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 846.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 846.1 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.