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' |
4223 |
4223 |
0.00 |
151.11 |
0.12 |
0.21 |
2 |
A' |
744 |
744 |
0.00 |
4.04 |
0.08 |
0.15 |
3 |
A' |
626 |
626 |
0.00 |
2.43 |
0.00 |
0.00 |
4 |
A" |
392 |
392 |
730.85 |
0.00 |
0.00 |
0.00 |
5 |
A" |
292 |
292 |
4.79 |
0.00 |
0.00 |
0.00 |
6 |
E' |
4221 |
4221 |
165.21 |
50.12 |
0.75 |
0.86 |
6 |
E' |
4221 |
4221 |
165.21 |
50.12 |
0.75 |
0.86 |
7 |
E' |
999 |
999 |
201.56 |
0.92 |
0.75 |
0.86 |
7 |
E' |
999 |
999 |
201.56 |
0.92 |
0.75 |
0.86 |
8 |
E' |
638 |
638 |
351.26 |
1.61 |
0.75 |
0.86 |
8 |
E' |
638 |
638 |
351.26 |
1.61 |
0.75 |
0.86 |
9 |
E' |
242 |
242 |
44.72 |
1.13 |
0.75 |
0.86 |
9 |
E' |
242 |
242 |
44.72 |
1.13 |
0.75 |
0.86 |
10 |
E" |
376 |
376 |
0.00 |
1.39 |
0.75 |
0.86 |
10 |
E" |
376 |
376 |
0.00 |
1.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9613.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9613.7 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.