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 |
A' |
1266 |
1266 |
123.36 |
1.65 |
0.26 |
0.41 |
2 |
A' |
822 |
822 |
206.52 |
8.78 |
0.53 |
0.69 |
3 |
A' |
468 |
468 |
8.98 |
8.69 |
0.02 |
0.03 |
4 |
A' |
346 |
346 |
0.42 |
3.82 |
0.74 |
0.85 |
5 |
A' |
263 |
263 |
1.34 |
6.22 |
0.30 |
0.47 |
6 |
A' |
164 |
164 |
0.10 |
3.44 |
0.71 |
0.83 |
7 |
A" |
844 |
844 |
195.95 |
3.44 |
0.75 |
0.86 |
8 |
A" |
319 |
319 |
0.20 |
3.11 |
0.75 |
0.86 |
9 |
A" |
188 |
188 |
1.14 |
3.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2339.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2339.8 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.