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 |
985 |
985 |
153.14 |
9.39 |
0.00 |
0.00 |
2 |
A1 |
645 |
645 |
3.16 |
9.54 |
0.48 |
0.65 |
3 |
A1 |
580 |
580 |
48.19 |
1.14 |
0.50 |
0.67 |
4 |
A1 |
241 |
241 |
0.96 |
0.22 |
0.72 |
0.84 |
5 |
A2 |
509 |
509 |
0.00 |
0.97 |
0.75 |
0.86 |
6 |
B1 |
978 |
978 |
191.91 |
4.38 |
0.75 |
0.86 |
7 |
B1 |
395 |
395 |
19.83 |
0.13 |
0.75 |
0.86 |
8 |
B2 |
852 |
852 |
724.13 |
1.36 |
0.75 |
0.86 |
9 |
B2 |
582 |
582 |
7.39 |
0.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2883.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2883.3 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.