Vibrational Frequencies calculated at B2PLYP=FULL/3-21G*
| 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 |
3077 |
3077 |
0.00 |
101.04 |
0.00 |
0.00 |
| 2 |
E |
1658 |
1658 |
0.00 |
37.18 |
0.75 |
0.86 |
| 2 |
E |
1658 |
1658 |
0.00 |
37.18 |
0.75 |
0.86 |
| 3 |
T2 |
3179 |
3179 |
23.67 |
47.43 |
0.75 |
0.86 |
| 3 |
T2 |
3179 |
3179 |
23.67 |
47.43 |
0.75 |
0.86 |
| 3 |
T2 |
3179 |
3179 |
23.67 |
47.43 |
0.75 |
0.86 |
| 4 |
T2 |
1436 |
1436 |
22.14 |
3.24 |
0.75 |
0.86 |
| 4 |
T2 |
1436 |
1436 |
22.14 |
3.24 |
0.75 |
0.86 |
| 4 |
T2 |
1436 |
1436 |
22.14 |
3.24 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10118.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10118.6 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.