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 |
357 |
340 |
5.48 |
25.27 |
0.16 |
0.27 |
2 |
A1 |
118 |
113 |
1.56 |
12.32 |
0.68 |
0.81 |
3 |
B2 |
351 |
334 |
26.70 |
13.47 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 413.0 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 393.2 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.