Vibrational Frequencies calculated at B2PLYP=FULLultrafine/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3406 |
3406 |
46.39 |
92.32 |
0.31 |
0.47 |
2 |
A' |
1437 |
1437 |
8.34 |
11.05 |
0.43 |
0.60 |
3 |
A' |
1189 |
1189 |
75.99 |
7.09 |
0.70 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 3015.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3015.9 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.