Vibrational Frequencies calculated at QCISD/6-31+G**
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 |
3923 |
3708 |
177.99 |
|
|
|
2 |
Σ |
1887 |
1784 |
36.94 |
|
|
|
3 |
Π |
479 |
453 |
128.91 |
|
|
|
3 |
Π |
479 |
453 |
128.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3383.8 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 3199.1 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.