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 |
A1 |
3507 |
3289 |
14.32 |
|
|
|
| 2 |
A1 |
1409 |
1321 |
104.92 |
|
|
|
| 3 |
A1 |
563 |
528 |
19.39 |
|
|
|
| 4 |
E |
3634 |
3408 |
56.27 |
|
|
|
| 4 |
E |
3634 |
3408 |
56.27 |
|
|
|
| 5 |
E |
1767 |
1657 |
54.40 |
|
|
|
| 5 |
E |
1767 |
1657 |
54.40 |
|
|
|
| 6 |
E |
849 |
796 |
53.77 |
|
|
|
| 6 |
E |
849 |
796 |
53.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8988.2 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 8429.1 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.