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

using model chemistry: CCSD=FULL/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=FULL/TZVP
 hartrees
Energy at 0K-1317.039309
Energy at 298.15K-1317.039639
HF Energy-1316.515218
Nuclear repulsion energy187.529113
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=FULL/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 520 492 11.77      
2 A1 206 195 0.84      
3 B2 522 495 58.00      

Unscaled Zero Point Vibrational Energy (zpe) 623.9 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 591.1 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 CCSD=FULL/TZVP
ABC
0.46277 0.09360 0.07785

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.876
Cl2 0.000 1.605 -0.412
Cl3 0.000 -1.605 -0.412

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.05802.0580
Cl22.05803.2095
Cl32.05803.2095

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 102.476
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability