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 |
A |
3179 |
3060 |
|
|
|
|
2 |
A |
1280 |
1232 |
|
|
|
|
3 |
A |
1124 |
1081 |
|
|
|
|
4 |
A |
857 |
825 |
|
|
|
|
5 |
A |
766 |
738 |
|
|
|
|
6 |
A |
400 |
385 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3802.3 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3659.7 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.