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 |
A' |
4084 |
4084 |
108.60 |
84.45 |
0.30 |
0.46 |
| 2 |
A' |
1329 |
1329 |
79.97 |
4.07 |
0.70 |
0.82 |
| 3 |
A' |
922 |
922 |
97.76 |
12.55 |
0.36 |
0.53 |
Unscaled Zero Point Vibrational Energy (zpe) 3167.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3167.3 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.