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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-795.869025
Energy at 298.15K-795.869944
HF Energy-795.586595
Nuclear repulsion energy77.054532
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 CCSD(T)=FULL/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' 2602 2525        
2 A' 932 905        
3 A' 579 562        

Unscaled Zero Point Vibrational Energy (zpe) 2056.2 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 1996.0 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 CCSD(T)=FULL/6-31G*
ABC
9.87907 0.25602 0.24955

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.040 1.041 0.000
S2 0.040 -0.963 0.000
H3 -1.288 -1.245 0.000

Atom - Atom Distances (Å)
  S1 S2 H3
S12.00342.6439
S22.00341.3582
H32.64391.3582

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 102.003
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability