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All results from a given calculation for SO2Cl2 (Sulfuryl chloride)

using model chemistry: CISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-1466.734362
Energy at 298.15K-1466.736604
HF Energy-1466.077856
Nuclear repulsion energy403.618304
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/6-31G*
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 1253 1160 206.24      
2 A1 603 559 133.80      
3 A1 433 401 0.06      
4 A1 223 206 0.02      
5 A2 287 266 0.00      
6 B1 647 599 361.78      
7 B1 410 380 0.04      
8 B2 1504 1392 238.89      
9 B2 381 352 12.02      

Unscaled Zero Point Vibrational Energy (zpe) 2870.2 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2657.2 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 CISD/6-31G*
ABC
0.11602 0.07690 0.06391

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.495
O2 0.000 1.255 1.173
O3 0.000 -1.255 1.173
Cl4 1.554 0.000 -0.785
Cl5 -1.554 0.000 -0.785

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.42621.42622.01322.0132
O21.42622.50932.79692.7969
O31.42622.50932.79692.7969
Cl42.01322.79692.79693.1076
Cl52.01322.79692.79693.1076

picture of Sulfuryl chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 O3 123.219 O2 S1 Cl4 107.597
O2 S1 Cl5 107.597 O3 S1 Cl4 107.597
O3 S1 Cl5 107.597 Cl4 S1 Cl5 101.035
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability