Vibrational Frequencies calculated at CCD/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3320 |
3171 |
0.00 |
|
|
|
2 |
Ag |
1674 |
1598 |
0.00 |
|
|
|
3 |
Ag |
1667 |
1593 |
0.00 |
|
|
|
4 |
Au |
1370 |
1308 |
100.14 |
|
|
|
5 |
Bu |
3353 |
3203 |
31.61 |
|
|
|
6 |
Bu |
1390 |
1328 |
81.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6386.7 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 6099.9 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.