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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-1459.929362
Energy at 298.15K-1459.931357
HF Energy-1459.262195
Nuclear repulsion energy398.479558
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 MP2/3-21G*
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 1212 1153 117.71      
2 A1 547 521 125.34      
3 A1 383 364 9.05      
4 A1 217 207 0.10      
5 A2 264 251 0.00      
6 B1 552 525 337.17      
7 B1 355 337 14.27      
8 B2 1489 1417 130.18      
9 B2 359 342 12.94      

Unscaled Zero Point Vibrational Energy (zpe) 2689.3 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 2558.3 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 MP2/3-21G*
ABC
0.11050 0.07649 0.06265

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.519
O2 0.000 1.274 1.201
O3 0.000 -1.274 1.201
Cl4 1.552 0.000 -0.810
Cl5 -1.552 0.000 -0.810

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.44521.44522.04322.0432
O21.44522.54812.84202.8420
O31.44522.54812.84202.8420
Cl42.04322.84202.84203.1041
Cl52.04322.84202.84203.1041

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 123.660 O2 S1 Cl4 107.881
O2 S1 Cl5 107.881 O3 S1 Cl4 107.881
O3 S1 Cl5 107.881 Cl4 S1 Cl5 98.860
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability