Vibrational Frequencies calculated at B2PLYP=FULLultrafine/TZVP
| 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 |
858 |
858 |
0.00 |
39.04 |
0.15 |
0.27 |
| 2 |
Σu |
1051 |
1051 |
74.45 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
181 |
181 |
32.70 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
181 |
181 |
32.70 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1135.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1135.3 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.