Vibrational Frequencies calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ
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' |
1050 |
1050 |
153.84 |
4.52 |
0.39 |
0.56 |
2 |
A' |
794 |
794 |
206.20 |
6.05 |
0.64 |
0.78 |
3 |
A' |
461 |
461 |
0.47 |
12.53 |
0.02 |
0.03 |
4 |
A' |
341 |
341 |
0.06 |
2.85 |
0.39 |
0.56 |
5 |
A' |
269 |
269 |
0.42 |
7.40 |
0.11 |
0.20 |
6 |
A' |
162 |
162 |
0.10 |
2.08 |
0.55 |
0.71 |
7 |
A" |
746 |
746 |
217.10 |
7.62 |
0.75 |
0.86 |
8 |
A" |
307 |
307 |
0.06 |
2.40 |
0.75 |
0.86 |
9 |
A" |
197 |
197 |
0.08 |
1.82 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2162.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2162.7 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.