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

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

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)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-2836.313086
Energy at 298.15K-2836.310840
HF Energy-2835.210683
Nuclear repulsion energy184.611099
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)=FULL/6-311+G(3df,2p)
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 1472 1472        
2 Σ 520 520        
3 Π 364 364        
3 Π 364 364        

Unscaled Zero Point Vibrational Energy (zpe) 1360.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1360.0 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)=FULL/6-311+G(3df,2p)
B
0.06788

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-311+G(3df,2p)

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 -2.143
Se3 0.000 0.000 1.112

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.55451.7003
S21.55453.2548
Se31.70033.2548

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