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All results from a given calculation for SCSe (Carbon sulfide selenide)

using model chemistry: CCSD(T)/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at CCSD(T)/6-31G(2df,p)
 hartrees
Energy at 0K-2833.623884
Energy at 298.15K-2833.621656
HF Energy-2833.123573
Nuclear repulsion energy184.815311
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 CCSD(T)/6-31G(2df,p)
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 1519 1519        
2 Σ 530 530        
3 Π 370 370        
3 Π 370 370        

Unscaled Zero Point Vibrational Energy (zpe) 1394.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1394.2 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 CCSD(T)/6-31G(2df,p)
B
0.06799

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.583
S2 0.000 0.000 -2.142
Se3 0.000 0.000 1.111

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.55921.6936
S21.55923.2529
Se31.69363.2529

picture of Carbon sulfide selenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 Se3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability