Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G
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' |
3179 |
3179 |
36.96 |
73.83 |
0.26 |
0.41 |
2 |
A' |
1145 |
1145 |
66.20 |
6.63 |
0.15 |
0.27 |
3 |
A' |
980 |
980 |
9.64 |
6.35 |
0.46 |
0.63 |
4 |
A' |
515 |
515 |
6.85 |
2.00 |
0.75 |
0.86 |
5 |
A" |
1411 |
1411 |
62.17 |
5.62 |
0.75 |
0.86 |
6 |
A" |
1226 |
1226 |
121.57 |
6.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4227.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4227.5 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.