Vibrational Frequencies calculated at CID/6-311+G(3df,2p)
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 |
3973 |
3671 |
209.86 |
|
|
|
2 |
Σ |
2929 |
2707 |
19.64 |
|
|
|
3 |
Σ |
1887 |
1743 |
65.20 |
|
|
|
4 |
Π |
783 |
723 |
0.00 |
|
|
|
4 |
Π |
783 |
723 |
0.00 |
|
|
|
5 |
Π |
539 |
498 |
128.57 |
|
|
|
5 |
Π |
539 |
498 |
128.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5715.7 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 5281.3 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.