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All results from a given calculation for SCN (thiocyanato radical)

using model chemistry: ROMP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at ROMP2/6-31G*
 hartrees
Energy at 0K-489.775824
Energy at 298.15K-489.775303
Nuclear repulsion energy70.216385
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at ROMP2/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1990 1990        
2 Σ 711 711        
3 Π 362 362        
3 Π 338 338        

Unscaled Zero Point Vibrational Energy (zpe) 1699.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1699.9 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.
Rotational Constants (cm-1) from geometry optimized at ROMP2/6-31G*
B
0.19913

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.622
S2 0.000 0.000 1.028
N3 0.000 0.000 -1.817

Atom - Atom Distances (Å)
  C1 S2 N3
C11.64961.1955
S21.64962.8450
N31.19552.8450

picture of thiocyanato radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability