Vibrational Frequencies calculated at B2PLYP=FULL/Def2TZVPP
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 |
2220 |
2220 |
65.99 |
256.23 |
0.01 |
0.02 |
2 |
A1 |
936 |
936 |
26.23 |
14.05 |
0.67 |
0.80 |
3 |
E |
2230 |
2230 |
105.21 |
130.63 |
0.75 |
0.86 |
3 |
E |
2230 |
2230 |
105.21 |
130.63 |
0.75 |
0.86 |
4 |
E |
1032 |
1032 |
12.00 |
21.15 |
0.75 |
0.86 |
4 |
E |
1032 |
1032 |
12.00 |
21.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4839.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4839.4 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.