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' |
1939 |
1794 |
510.65 |
|
|
|
| 2 |
A' |
1474 |
1363 |
332.14 |
|
|
|
| 3 |
A' |
952 |
881 |
278.45 |
|
|
|
| 4 |
A' |
906 |
838 |
35.49 |
|
|
|
| 5 |
A' |
738 |
683 |
19.63 |
|
|
|
| 6 |
A' |
517 |
479 |
0.40 |
|
|
|
| 7 |
A' |
297 |
274 |
0.19 |
|
|
|
| 8 |
A" |
827 |
765 |
22.80 |
|
|
|
| 9 |
A" |
124 |
115 |
0.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3887.0 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 3596.6 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.