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 |
3087 |
3087 |
0.00 |
119.67 |
0.00 |
0.00 |
| 2 |
E |
1603 |
1603 |
0.00 |
30.14 |
0.75 |
0.86 |
| 2 |
E |
1603 |
1603 |
0.00 |
30.14 |
0.75 |
0.86 |
| 3 |
T2 |
3212 |
3212 |
24.40 |
51.80 |
0.75 |
0.86 |
| 3 |
T2 |
3212 |
3212 |
24.40 |
51.80 |
0.75 |
0.86 |
| 3 |
T2 |
3212 |
3212 |
24.40 |
51.80 |
0.75 |
0.86 |
| 4 |
T2 |
1382 |
1382 |
12.96 |
2.59 |
0.75 |
0.86 |
| 4 |
T2 |
1382 |
1382 |
12.96 |
2.59 |
0.75 |
0.86 |
| 4 |
T2 |
1382 |
1382 |
12.96 |
2.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10036.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10036.8 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.