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 |
A1 |
462 |
462 |
16.96 |
31.66 |
0.14 |
0.24 |
2 |
A1 |
184 |
184 |
1.35 |
6.10 |
0.66 |
0.79 |
3 |
B2 |
450 |
450 |
59.47 |
19.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 547.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 547.8 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.