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 |
A1 |
2978 |
2755 |
0.00 |
|
|
|
2 |
E |
1608 |
1488 |
0.00 |
|
|
|
2 |
E |
1608 |
1488 |
0.00 |
|
|
|
3 |
T2 |
2771 |
2564 |
1836.16 |
|
|
|
3 |
T2 |
2771 |
2564 |
1836.16 |
|
|
|
3 |
T2 |
2771 |
2564 |
1836.16 |
|
|
|
4 |
T2 |
1313 |
1215 |
0.88 |
|
|
|
4 |
T2 |
1313 |
1215 |
0.88 |
|
|
|
4 |
T2 |
1313 |
1215 |
0.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9223.1 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 8534.2 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.