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 SCl2 (Sulfur dichloride)

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-1310.858430
Energy at 298.15K-1310.858736
HF Energy-1310.436612
Nuclear repulsion energy189.429473
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 CCD/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 A1 506 484 11.87      
2 A1 212 202 1.06      
3 B2 502 480 50.08      

Unscaled Zero Point Vibrational Energy (zpe) 609.6 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 583.1 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 CCD/3-21G*
ABC
0.47254 0.09548 0.07943

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.867
Cl2 0.000 1.589 -0.408
Cl3 0.000 -1.589 -0.408

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.03732.0373
Cl22.03733.1778
Cl32.03733.1778

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 102.505
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability