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 |
A1 |
2901 |
2731 |
312.27 |
|
|
|
| 2 |
A1 |
1587 |
1494 |
199.43 |
|
|
|
| 3 |
A1 |
1170 |
1101 |
266.84 |
|
|
|
| 4 |
A1 |
528 |
497 |
18.22 |
|
|
|
| 5 |
E |
2889 |
2719 |
169.69 |
|
|
|
| 5 |
E |
2889 |
2719 |
169.68 |
|
|
|
| 6 |
E |
1610 |
1516 |
5.86 |
|
|
|
| 6 |
E |
1610 |
1516 |
5.86 |
|
|
|
| 7 |
E |
1219 |
1147 |
2.60 |
|
|
|
| 7 |
E |
1219 |
1147 |
2.60 |
|
|
|
| 8 |
E |
126 |
118 |
34.77 |
|
|
|
| 8 |
E |
126 |
118 |
34.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8935.9 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 8411.4 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.