return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/3-21G*

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 MP2/3-21G*
 hartrees
Energy at 0K-2822.347643
Energy at 298.15K-2822.345352
HF Energy-2821.990883
Nuclear repulsion energy183.088745
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 MP2/3-21G*
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 1518 1444 436.10      
2 Σ 518 492 0.05      
3 Π 347 330 4.07      
3 Π 347 330 4.07      

Unscaled Zero Point Vibrational Energy (zpe) 1364.5 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 1298.0 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 MP2/3-21G*
B
0.06677

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

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 -2.160
Se3 0.000 0.000 1.121

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.56571.7158
S21.56573.2815
Se31.71583.2815

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