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All results from a given calculation for ClSO (Sulfur chloride oxide)

using model chemistry: CISD/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at CISD/cc-pCVDZ
 hartrees
Energy at 0K-932.255417
Energy at 298.15K-932.256002
HF Energy-931.843065
Nuclear repulsion energy139.395504
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 CISD/cc-pCVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1268 1268 127.59      
2 A' 501 501 112.59      
3 A' 306 306 4.08      

Unscaled Zero Point Vibrational Energy (zpe) 1037.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1037.4 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 CISD/cc-pCVDZ
ABC
1.05150 0.14791 0.12967

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.695 -1.151 0.000
S2 0.000 0.817 0.000
O3 1.477 0.812 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.08782.9275
S22.08781.4767
O32.92751.4767

picture of Sulfur chloride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 S2 O3 109.227
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability