Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A1 |
3080 |
3080 |
100.14 |
344.41 |
0.14 |
0.25 |
2 |
A1 |
1772 |
1772 |
4.94 |
31.89 |
0.22 |
0.36 |
3 |
A1 |
1629 |
1629 |
27.84 |
15.60 |
0.52 |
0.69 |
4 |
B1 |
1011 |
1011 |
115.63 |
3.57 |
0.75 |
0.86 |
5 |
B2 |
3065 |
3065 |
162.08 |
353.05 |
0.75 |
0.86 |
6 |
B2 |
1343 |
1343 |
8.50 |
19.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5950.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5950.0 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.