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

using model chemistry: CCSD(T)/aug-cc-pVTZ

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)/aug-cc-pVTZ
 hartrees
Energy at 0K-796.058201
Energy at 298.15K-796.059125
HF Energy-795.670731
Nuclear repulsion energy77.479519
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)/aug-cc-pVTZ
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' 2606 2528        
2 A' 906 879        
3 A' 585 567        

Unscaled Zero Point Vibrational Energy (zpe) 2048.7 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 1987.0 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)/aug-cc-pVTZ
ABC
9.87440 0.25900 0.25238

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.040 1.034 0.000
S2 0.040 -0.959 0.000
H3 -1.288 -1.213 0.000

Atom - Atom Distances (Å)
  S1 S2 H3
S11.99292.6108
S21.99291.3523
H32.61081.3523

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 100.860
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability