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 |
A' |
3532 |
3270 |
0.47 |
|
|
|
2 |
A' |
1403 |
1299 |
50.53 |
|
|
|
3 |
A' |
1097 |
1016 |
30.12 |
|
|
|
4 |
A' |
530 |
491 |
3.10 |
|
|
|
5 |
A" |
1547 |
1432 |
17.10 |
|
|
|
6 |
A" |
1049 |
971 |
136.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4578.7 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 4238.9 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.