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

using model chemistry: QCISD(T)/6-31G*

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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-2833.344097
Energy at 298.15K-2833.341844
HF Energy-2832.935978
Nuclear repulsion energy183.799470
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 QCISD(T)/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 1477 1417        
2 Σ 520 499        
3 Π 366 351        
3 Π 366 351        

Unscaled Zero Point Vibrational Energy (zpe) 1365.1 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 1309.5 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 QCISD(T)/6-31G*
B
0.06726

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.588
S2 0.000 0.000 -2.153
Se3 0.000 0.000 1.117

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.56481.7052
S21.56483.2701
Se31.70523.2701

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