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 |
3078 |
3078 |
30.30 |
114.86 |
0.04 |
0.07 |
2 |
A1 |
1538 |
1538 |
8.98 |
5.69 |
0.73 |
0.84 |
3 |
A1 |
1101 |
1101 |
89.80 |
4.80 |
0.53 |
0.69 |
4 |
E |
3166 |
3166 |
47.11 |
53.33 |
0.75 |
0.86 |
4 |
E |
3166 |
3166 |
47.12 |
53.33 |
0.75 |
0.86 |
5 |
E |
1535 |
1535 |
1.33 |
16.91 |
0.75 |
0.86 |
5 |
E |
1535 |
1535 |
1.33 |
16.91 |
0.75 |
0.86 |
6 |
E |
1216 |
1216 |
1.00 |
6.95 |
0.75 |
0.86 |
6 |
E |
1216 |
1216 |
1.00 |
6.95 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8775.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8775.4 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.