Vibrational Frequencies calculated at QCISD/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 |
Σ |
3888 |
3722 |
163.06 |
|
|
|
2 |
Σ |
2857 |
2735 |
10.23 |
|
|
|
3 |
Σ |
1820 |
1743 |
28.03 |
|
|
|
4 |
Π |
734 |
703 |
3.97 |
|
|
|
4 |
Π |
734 |
703 |
3.97 |
|
|
|
5 |
Π |
440 |
421 |
145.92 |
|
|
|
5 |
Π |
440 |
421 |
145.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5456.3 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 5223.9 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.