Vibrational Frequencies calculated at QCISD/cc-pVTZ
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 |
3910 |
3736 |
193.16 |
|
|
|
2 |
Σ |
2880 |
2752 |
12.06 |
|
|
|
3 |
Σ |
1829 |
1748 |
34.03 |
|
|
|
4 |
Π |
733 |
700 |
1.53 |
|
|
|
4 |
Π |
733 |
700 |
1.53 |
|
|
|
5 |
Π |
487 |
465 |
118.02 |
|
|
|
5 |
Π |
487 |
465 |
118.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5529.2 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 5283.1 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.