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 |
884 |
842 |
57.40 |
8.54 |
0.34 |
0.51 |
| 2 |
A1 |
337 |
321 |
19.71 |
1.16 |
0.63 |
0.77 |
| 3 |
B2 |
911 |
867 |
66.76 |
7.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1065.8 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 1014.7 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.