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All results from a given calculation for HS2 (Thiosulfeno radical)

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 CS 2A"
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-795.628644
Energy at 298.15K-795.629469
HF Energy-795.519176
Nuclear repulsion energy70.725123
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 A' 2449 2297 43.18      
2 A' 836 784 1.92      
3 A' 479 449 10.86      

Unscaled Zero Point Vibrational Energy (zpe) 1882.4 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1765.3 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 CISD/6-31G
ABC
9.33999 0.21288 0.20814

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.041 1.140 0.000
S2 0.041 -1.060 0.000
H3 -1.323 -1.293 0.000

Atom - Atom Distances (Å)
  S1 S2 H3
S12.20012.7899
S22.20011.3842
H32.78991.3842

picture of Thiosulfeno radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H3 99.707
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability