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' |
403 |
403 |
0.00 |
10.93 |
0.10 |
0.18 |
2 |
A2" |
153 |
153 |
24.46 |
0.00 |
0.00 |
0.00 |
3 |
E' |
497 |
497 |
113.84 |
2.46 |
0.75 |
0.86 |
3 |
E' |
497 |
497 |
113.84 |
2.46 |
0.75 |
0.86 |
4 |
E' |
135 |
135 |
12.15 |
2.20 |
0.75 |
0.86 |
4 |
E' |
135 |
135 |
12.15 |
2.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 909.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 909.3 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.