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

using model chemistry: MP2=FULL/3-21G*

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 MP2=FULL/3-21G*
 hartrees
Energy at 0K-2822.373050
Energy at 298.15K-2822.370769
HF Energy-2821.990950
Nuclear repulsion energy183.167978
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 MP2=FULL/3-21G*
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 1520 1441 435.66      
2 Σ 518 491 0.05      
3 Π 351 333 4.15      
3 Π 351 333 4.15      

Unscaled Zero Point Vibrational Energy (zpe) 1370.0 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1298.8 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 MP2=FULL/3-21G*
B
0.06683

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.594
S2 0.000 0.000 -2.159
Se3 0.000 0.000 1.121

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.56501.7151
S21.56503.2801
Se31.71513.2801

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