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

using model chemistry: CCD/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 CCD/6-31+G**
 hartrees
Energy at 0K-2833.352745
Energy at 298.15K-2833.350713
HF Energy-2832.973700
Nuclear repulsion energy185.418190
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 CCD/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 1523 1435 935.78      
2 Σ 548 517 1.00      
3 Π 470 443 5.27      
3 Π 470 443 5.27      

Unscaled Zero Point Vibrational Energy (zpe) 1505.5 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 1418.6 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 CCD/6-31+G**
B
0.06845

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.584
S2 0.000 0.000 -2.134
Se3 0.000 0.000 1.107

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.55021.6912
S21.55023.2413
Se31.69123.2413

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