Vibrational Frequencies calculated at CISD/6-31G
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 |
3302 |
3097 |
0.00 |
|
|
|
2 |
Ag |
1653 |
1550 |
0.00 |
|
|
|
3 |
Ag |
1577 |
1479 |
0.00 |
|
|
|
4 |
Au |
1352 |
1268 |
132.93 |
|
|
|
5 |
Bu |
3335 |
3128 |
38.86 |
|
|
|
6 |
Bu |
1362 |
1278 |
117.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6290.8 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 5899.5 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.