Vibrational Frequencies calculated at CCSD=FULL/aug-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 |
2274 |
2162 |
17.47 |
|
|
|
| 2 |
Σ |
1006 |
956 |
72.23 |
|
|
|
| 3 |
Π |
236 |
224 |
0.28 |
|
|
|
| 3 |
Π |
236 |
224 |
0.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1875.2 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1783.3 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.