Vibrational Frequencies calculated at CBS-Q
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
1782 |
1782 |
0.30 |
138.43 |
0.26 |
0.41 |
| 2 |
Σ |
1195 |
1195 |
0.07 |
0.23 |
0.09 |
0.16 |
| 3 |
Π |
382 |
382 |
2.86 |
1.07 |
0.75 |
0.86 |
| 3 |
Π |
382 |
382 |
2.86 |
1.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1870.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1870.6 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.