Vibrational Frequencies calculated at QCISD(T)/aug-cc-pVDZ
| 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 |
3842 |
3757 |
|
|
|
|
| 2 |
Σ |
2847 |
2784 |
|
|
|
|
| 3 |
Σ |
1767 |
1727 |
|
|
|
|
| 4 |
Π |
724 |
708 |
|
|
|
|
| 4 |
Π |
724 |
708 |
|
|
|
|
| 5 |
Π |
420 |
410 |
|
|
|
|
| 5 |
Π |
420 |
410 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5371.5 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 5252.2 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.