Vibrational Frequencies calculated at CCSD/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 |
2343 |
2239 |
1995.57 |
|
|
|
2 |
Σ |
1998 |
1910 |
65.70 |
|
|
|
3 |
Σ |
966 |
923 |
0.20 |
|
|
|
4 |
Π |
601 |
574 |
28.96 |
|
|
|
4 |
Π |
601 |
574 |
28.96 |
|
|
|
5 |
Π |
85 |
82 |
4.07 |
|
|
|
5 |
Π |
85 |
82 |
4.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3339.0 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 3191.4 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.