return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-870.316301
Energy at 298.15K 
HF Energy-869.844242
Nuclear repulsion energy139.323955
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 CCD/cc-pVDZ
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' 1197 1145 105.47      
2 A' 708 678 25.16      
3 A' 381 364 12.05      

Unscaled Zero Point Vibrational Energy (zpe) 1143.0 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1093.5 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 CCD/cc-pVDZ
ABC
1.29592 0.16446 0.14594

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.486 0.790 0.000
S2 0.000 0.687 0.000
S3 -0.743 -1.082 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.48962.9111
S21.48961.9192
S32.91111.9192

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 116.735
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability