Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**
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' |
1150 |
1094 |
265.14 |
1.45 |
0.72 |
0.84 |
2 |
A' |
622 |
592 |
11.91 |
16.42 |
0.07 |
0.13 |
3 |
A' |
467 |
444 |
0.93 |
2.04 |
0.53 |
0.69 |
4 |
A' |
289 |
275 |
0.00 |
4.66 |
0.61 |
0.76 |
5 |
A" |
931 |
886 |
327.37 |
2.24 |
0.75 |
0.86 |
6 |
A" |
381 |
363 |
0.57 |
2.78 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1920.3 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1826.2 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.