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

using model chemistry: MP4=FULL/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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-2833.401743
Energy at 298.15K-2833.399466
HF Energy-2832.934998
Nuclear repulsion energy182.942590
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 MP4=FULL/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 1483 1426        
2 Σ 500 480        
3 Π 363 349        
3 Π 363 349        

Unscaled Zero Point Vibrational Energy (zpe) 1353.8 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 1301.8 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 MP4=FULL/6-31G*
B
0.06662

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.589
S2 0.000 0.000 -2.164
Se3 0.000 0.000 1.122

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.57511.7110
S21.57513.2861
Se31.71103.2861

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