Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVQZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1' |
2080 |
2000 |
|
|
|
|
| 2 |
A2" |
733 |
705 |
|
|
|
|
| 3 |
E' |
2071 |
1991 |
|
|
|
|
| 3 |
E' |
2071 |
1991 |
|
|
|
|
| 4 |
E' |
774 |
744 |
|
|
|
|
| 4 |
E' |
774 |
744 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4251.0 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 4086.9 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.