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 |
Σ |
3820 |
3596 |
162.78 |
|
|
|
2 |
Σ |
2934 |
2762 |
7.60 |
|
|
|
3 |
Σ |
1828 |
1721 |
11.14 |
|
|
|
4 |
Π |
750 |
706 |
0.98 |
|
|
|
4 |
Π |
750 |
706 |
0.98 |
|
|
|
5 |
Π |
603 |
568 |
157.54 |
|
|
|
5 |
Π |
603 |
568 |
157.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5644.7 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 5313.3 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.