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' |
1297 |
1297 |
409.21 |
2.72 |
0.75 |
0.86 |
2 |
A' |
859 |
859 |
100.91 |
13.27 |
0.18 |
0.30 |
3 |
A' |
648 |
648 |
11.61 |
1.26 |
0.69 |
0.81 |
4 |
A' |
462 |
462 |
1.04 |
4.25 |
0.43 |
0.61 |
5 |
A" |
1396 |
1396 |
324.94 |
1.03 |
0.75 |
0.86 |
6 |
A" |
399 |
399 |
1.23 |
1.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2529.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2529.8 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.