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 |
855 |
814 |
0.06 |
6.28 |
0.19 |
0.32 |
2 |
A1 |
405 |
386 |
21.69 |
6.46 |
0.74 |
0.85 |
3 |
B2 |
1010 |
961 |
2.68 |
12.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1134.8 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 1080.3 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.