Vibrational Frequencies calculated at B2PLYP=FULL/6-311G*
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 |
3498 |
3498 |
6.50 |
206.10 |
0.09 |
0.16 |
2 |
A1 |
1639 |
1639 |
28.94 |
20.74 |
0.29 |
0.45 |
3 |
A1 |
847 |
847 |
73.63 |
103.72 |
0.10 |
0.17 |
4 |
B1 |
438 |
438 |
125.68 |
1146.68 |
0.75 |
0.86 |
5 |
B2 |
3572 |
3572 |
9.76 |
154.03 |
0.75 |
0.86 |
6 |
B2 |
396 |
396 |
142.43 |
0.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5195.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5195.0 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.