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

using model chemistry: B2PLYP=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/3-21G
 hartrees
Energy at 0K-866.762440
Energy at 298.15K 
HF Energy-866.627070
Nuclear repulsion energy124.812600
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 B2PLYP=FULL/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 A' 868 827 17.47 18.86 0.68 0.81
2 A' 472 449 3.70 27.58 0.35 0.52
3 A' 268 255 5.76 12.09 0.65 0.79

Unscaled Zero Point Vibrational Energy (zpe) 803.8 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 765.2 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 B2PLYP=FULL/3-21G
ABC
1.03675 0.13173 0.11688

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.634 0.890 0.000
S2 0.000 0.781 0.000
S3 -0.817 -1.226 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.63773.2377
S21.63772.1663
S33.23772.1663

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 115.973
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability