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 |
Ag |
754 |
718 |
0.00 |
15.43 |
0.07 |
0.14 |
2 |
Ag |
401 |
382 |
0.00 |
0.50 |
0.51 |
0.68 |
3 |
B1u |
695 |
662 |
182.00 |
0.00 |
0.53 |
0.69 |
4 |
B2u |
640 |
609 |
261.01 |
0.00 |
0.44 |
0.62 |
5 |
B3g |
619 |
589 |
0.00 |
0.29 |
0.75 |
0.86 |
6 |
B3u |
300 |
285 |
182.70 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1704.3 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 1622.5 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.