Vibrational Frequencies calculated at CID/6-31G
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 |
3519 |
3291 |
61.51 |
|
|
|
2 |
Σ |
2237 |
2092 |
7.12 |
|
|
|
3 |
Σ |
683 |
639 |
2.15 |
|
|
|
4 |
Π |
703 |
658 |
45.93 |
|
|
|
4 |
Π |
703 |
658 |
45.93 |
|
|
|
5 |
Π |
324 |
303 |
4.85 |
|
|
|
5 |
Π |
324 |
303 |
4.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4247.0 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 3971.8 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.