Vibrational Frequencies calculated at CCSD(T)/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 |
2290 |
2241 |
|
|
|
|
| 2 |
Σ |
1912 |
1872 |
|
|
|
|
| 3 |
Σ |
937 |
917 |
|
|
|
|
| 4 |
Π |
584 |
572 |
|
|
|
|
| 4 |
Π |
584 |
572 |
|
|
|
|
| 5 |
Π |
143 |
140 |
|
|
|
|
| 5 |
Π |
143 |
140 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3296.0 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 3226.1 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.