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' |
3880 |
3880 |
55.91 |
118.59 |
0.32 |
0.48 |
2 |
A' |
1493 |
1493 |
185.74 |
2.85 |
0.36 |
0.53 |
3 |
A' |
1294 |
1294 |
108.61 |
6.35 |
0.62 |
0.77 |
Unscaled Zero Point Vibrational Energy (zpe) 3333.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3333.1 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.