Vibrational Frequencies calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
242 |
242 |
0.00 |
5.57 |
0.07 |
0.14 |
2 |
Σu |
1009 |
1009 |
392.92 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
219 |
219 |
25.70 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
219 |
219 |
25.70 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 844.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 844.0 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.