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All results from a given calculation for SSO (Disulfur monoxide)

using model chemistry: QCISD(T)=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-870.790368
Energy at 298.15K 
HF Energy-869.949906
Nuclear repulsion energy141.022880
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 QCISD(T)=FULL/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at QCISD(T)=FULL/cc-pVQZ
ABC
1.36786 0.16717 0.14897

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.460 0.804 0.000
S2 0.000 0.675 0.000
S3 -0.730 -1.077 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.46602.8873
S21.46601.8984
S32.88731.8984

picture of Disulfur monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 S2 S3 117.659
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability