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

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

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)/6-31+G**
 hartrees
Energy at 0K-2833.382113
Energy at 298.15K-2833.380043
HF Energy-2832.972792
Nuclear repulsion energy184.099523
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)/6-31+G**
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 1485 1425        
2 Σ 525 504        
3 Π 458 439        
3 Π 458 439        

Unscaled Zero Point Vibrational Energy (zpe) 1462.7 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 1403.6 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 CCSD(T)/6-31+G**
B
0.06747

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.587
S2 0.000 0.000 -2.150
Se3 0.000 0.000 1.115

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.56331.7017
S21.56333.2650
Se31.70173.2650

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