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' |
3179 |
3179 |
0.00 |
112.87 |
0.11 |
0.19 |
| 2 |
A2" |
446 |
446 |
82.37 |
0.00 |
0.75 |
0.86 |
| 3 |
E' |
3366 |
3366 |
6.26 |
32.07 |
0.75 |
0.86 |
| 3 |
E' |
3366 |
3366 |
6.26 |
32.07 |
0.75 |
0.86 |
| 4 |
E' |
1453 |
1453 |
1.96 |
3.75 |
0.75 |
0.86 |
| 4 |
E' |
1453 |
1453 |
1.96 |
3.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6631.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6631.9 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.