Vibrational Frequencies calculated at CCSD(T)/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 |
A |
3188 |
3092 |
|
|
|
|
2 |
A |
1306 |
1266 |
|
|
|
|
3 |
A |
1175 |
1140 |
|
|
|
|
4 |
A |
862 |
836 |
|
|
|
|
5 |
A |
752 |
729 |
|
|
|
|
6 |
A |
407 |
395 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3845.0 cm
-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 3729.3 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.