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 |
2185 |
2185 |
0.00 |
260.53 |
0.00 |
0.00 |
2 |
E |
969 |
969 |
0.00 |
65.71 |
0.75 |
0.86 |
2 |
E |
969 |
969 |
0.00 |
65.71 |
0.75 |
0.86 |
3 |
T2 |
2208 |
2208 |
167.43 |
82.78 |
0.75 |
0.86 |
3 |
T2 |
2208 |
2208 |
167.43 |
82.78 |
0.75 |
0.86 |
3 |
T2 |
2208 |
2208 |
167.43 |
82.78 |
0.75 |
0.86 |
4 |
T2 |
889 |
889 |
141.32 |
13.88 |
0.75 |
0.86 |
4 |
T2 |
889 |
889 |
141.32 |
13.88 |
0.75 |
0.86 |
4 |
T2 |
889 |
889 |
141.32 |
13.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6707.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6707.3 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.