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 |
A' |
3757 |
3757 |
56.10 |
51.87 |
0.11 |
0.20 |
2 |
A' |
1708 |
1708 |
111.59 |
6.15 |
0.72 |
0.84 |
3 |
A' |
920 |
920 |
117.07 |
4.76 |
0.66 |
0.80 |
4 |
A' |
663 |
663 |
110.41 |
5.93 |
0.16 |
0.28 |
5 |
A" |
3865 |
3865 |
154.45 |
23.28 |
0.75 |
0.86 |
6 |
A" |
901 |
901 |
2.31 |
7.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5907.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5907.7 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.