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All results from a given calculation for SCl2 (Sulfur dichloride)

using model chemistry: CCSD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/TZVP
 hartrees
Energy at 0K-1316.959648
Energy at 298.15K-1316.959975
HF Energy-1316.515184
Nuclear repulsion energy187.438950
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 CCSD/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 518 494 11.68      
2 A1 206 196 0.83      
3 B2 520 496 57.56      

Unscaled Zero Point Vibrational Energy (zpe) 621.6 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 593.2 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 CCSD/TZVP
ABC
0.46238 0.09351 0.07778

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.877
Cl2 0.000 1.606 -0.412
Cl3 0.000 -1.606 -0.412

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.05902.0590
Cl22.05903.2111
Cl32.05903.2111

picture of Sulfur dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 S1 Cl3 102.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability