Vibrational Frequencies calculated at CISD/3-21G*
| 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 |
931 |
870 |
1.85 |
|
|
|
| 2 |
A |
716 |
669 |
6.15 |
|
|
|
| 3 |
A |
322 |
301 |
0.31 |
|
|
|
| 4 |
A |
89 |
83 |
0.37 |
|
|
|
| 5 |
B |
714 |
667 |
17.76 |
|
|
|
| 6 |
B |
429 |
401 |
0.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1600.0 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1495.1 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.