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' |
3169 |
3169 |
37.24 |
81.48 |
0.25 |
0.40 |
2 |
A' |
1196 |
1196 |
84.14 |
5.51 |
0.12 |
0.21 |
3 |
A' |
1046 |
1046 |
11.73 |
4.85 |
0.53 |
0.70 |
4 |
A' |
540 |
540 |
4.47 |
1.50 |
0.74 |
0.85 |
5 |
A" |
1388 |
1388 |
88.76 |
4.15 |
0.75 |
0.86 |
6 |
A" |
1220 |
1220 |
181.69 |
5.61 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4279.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4279.5 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.