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' |
1320 |
1320 |
279.54 |
2.26 |
0.67 |
0.80 |
2 |
A' |
684 |
684 |
17.32 |
16.57 |
0.11 |
0.20 |
3 |
A' |
494 |
494 |
3.90 |
2.04 |
0.49 |
0.66 |
4 |
A' |
305 |
305 |
0.29 |
4.28 |
0.60 |
0.75 |
5 |
A" |
1019 |
1019 |
326.86 |
4.33 |
0.75 |
0.86 |
6 |
A" |
416 |
416 |
1.75 |
2.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2119.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2119.1 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.