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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-2835.592916
Energy at 298.15K-2835.590662
HF Energy-2835.193737
Nuclear repulsion energy183.206536
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/cc-pVDZ
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 1531 1458 435.22      
2 Σ 527 502 0.11      
3 Π 357 340 4.91      
3 Π 357 340 4.91      

Unscaled Zero Point Vibrational Energy (zpe) 1386.1 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 1320.3 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/cc-pVDZ
B
0.06678

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.585
S2 0.000 0.000 -2.162
Se3 0.000 0.000 1.121

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.57651.7059
S21.57653.2824
Se31.70593.2824

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