Vibrational Frequencies calculated at CISD/STO-3G
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 |
3398 |
3398 |
0.00 |
|
|
|
2 |
Ag |
1721 |
1721 |
0.00 |
|
|
|
3 |
Ag |
1547 |
1547 |
0.00 |
|
|
|
4 |
Au |
1296 |
1296 |
44.11 |
|
|
|
5 |
Bu |
3406 |
3406 |
76.91 |
|
|
|
6 |
Bu |
1391 |
1391 |
51.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6378.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6378.7 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.