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

using model chemistry: ROMP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-484.264421
Energy at 298.15K-484.263787
Nuclear repulsion energy67.649752
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/STO-3G
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 2143 2143        
2 Σ 702 702        
3 Π 350 350        
3 Π 343 343        

Unscaled Zero Point Vibrational Energy (zpe) 1769.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1769.6 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/STO-3G
B
0.18465

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.653
S2 0.000 0.000 1.069
N3 0.000 0.000 -1.883

Atom - Atom Distances (Å)
  C1 S2 N3
C11.72231.2295
S21.72232.9517
N31.22952.9517

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