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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-795.845927
Energy at 298.15K 
HF Energy-795.590811
Nuclear repulsion energy77.546063
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
10.10848 0.25894 0.25247

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.040 1.034 0.000
S2 0.040 -0.958 0.000
H3 -1.274 -1.219 0.000

Atom - Atom Distances (Å)
  S1 S2 H3
S11.99152.6074
S21.99151.3391
H32.60741.3391

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 101.238
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability