Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G**
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' |
3212 |
3212 |
2.06 |
75.87 |
0.26 |
0.42 |
2 |
A' |
1340 |
1340 |
21.66 |
5.13 |
0.72 |
0.84 |
3 |
A' |
1132 |
1132 |
170.70 |
1.68 |
0.74 |
0.85 |
4 |
A' |
621 |
621 |
24.89 |
10.90 |
0.10 |
0.18 |
5 |
A' |
353 |
353 |
0.55 |
5.16 |
0.18 |
0.30 |
6 |
A' |
175 |
175 |
0.01 |
3.81 |
0.45 |
0.62 |
7 |
A" |
1207 |
1207 |
95.12 |
3.04 |
0.75 |
0.86 |
8 |
A" |
695 |
695 |
198.25 |
4.93 |
0.75 |
0.86 |
9 |
A" |
294 |
294 |
0.10 |
2.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4514.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4514.7 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.