Vibrational Frequencies calculated at B2PLYP=FULLultrafine/daug-cc-pVTZ
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 |
1234 |
1234 |
111.10 |
4.53 |
0.43 |
0.60 |
2 |
A1 |
673 |
673 |
2.98 |
2.13 |
0.15 |
0.26 |
3 |
B2 |
1114 |
1114 |
383.02 |
5.63 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1510.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1510.3 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.