Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311G**
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' |
660 |
660 |
0.00 |
10.52 |
0.06 |
0.12 |
2 |
A2" |
202 |
202 |
61.06 |
0.00 |
0.75 |
0.86 |
3 |
E' |
752 |
752 |
86.11 |
1.73 |
0.75 |
0.86 |
3 |
E' |
752 |
752 |
86.12 |
1.73 |
0.75 |
0.86 |
4 |
E' |
186 |
186 |
32.03 |
1.00 |
0.75 |
0.86 |
4 |
E' |
186 |
186 |
32.03 |
1.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1368.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1368.3 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.