Vibrational Frequencies calculated at CCSD/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 |
2342 |
2218 |
1752.93 |
|
|
|
| 2 |
Σ |
1987 |
1882 |
44.46 |
|
|
|
| 3 |
Σ |
964 |
913 |
0.02 |
|
|
|
| 4 |
Π |
608 |
576 |
37.67 |
|
|
|
| 4 |
Π |
608 |
576 |
37.67 |
|
|
|
| 5 |
Π |
142 |
134 |
2.37 |
|
|
|
| 5 |
Π |
142 |
134 |
2.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3395.2 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 3216.2 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.