Vibrational Frequencies calculated at CISD/6-311G*
| 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' |
3949 |
3654 |
104.22 |
|
|
|
| 2 |
A' |
1931 |
1787 |
507.40 |
|
|
|
| 3 |
A' |
1506 |
1393 |
354.37 |
|
|
|
| 4 |
A' |
1469 |
1359 |
99.20 |
|
|
|
| 5 |
A' |
1057 |
978 |
151.41 |
|
|
|
| 6 |
A' |
750 |
694 |
1.12 |
|
|
|
| 7 |
A' |
656 |
607 |
11.77 |
|
|
|
| 8 |
A" |
852 |
788 |
19.94 |
|
|
|
| 9 |
A" |
525 |
486 |
171.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6347.2 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 5873.1 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.