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' |
3221 |
2980 |
36.13 |
|
|
|
| 2 |
A' |
1993 |
1844 |
305.01 |
|
|
|
| 3 |
A' |
1456 |
1347 |
3.68 |
|
|
|
| 4 |
A' |
1165 |
1078 |
271.92 |
|
|
|
| 5 |
A' |
707 |
655 |
25.26 |
|
|
|
| 6 |
A" |
1094 |
1012 |
0.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4817.8 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 4457.9 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.