Vibrational Frequencies calculated at CCSD(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 |
2261 |
2177 |
|
|
|
|
| 2 |
Σ |
1892 |
1821 |
|
|
|
|
| 3 |
Σ |
926 |
891 |
|
|
|
|
| 4 |
Π |
562 |
541 |
|
|
|
|
| 4 |
Π |
562 |
541 |
|
|
|
|
| 5 |
Π |
81i |
78i |
|
|
|
|
| 5 |
Π |
81i |
78i |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3020.1 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 2906.9 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.