Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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' |
763 |
763 |
0.00 |
17.51 |
0.12 |
0.22 |
2 |
A2" |
146 |
146 |
7.66 |
0.00 |
0.00 |
0.00 |
3 |
E' |
1060 |
1060 |
1.24 |
18.84 |
0.75 |
0.86 |
3 |
E' |
1060 |
1060 |
1.24 |
18.83 |
0.75 |
0.86 |
4 |
E' |
273 |
273 |
9.71 |
5.76 |
0.75 |
0.86 |
4 |
E' |
273 |
273 |
9.71 |
5.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1787.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1787.3 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.