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

using model chemistry: MP3=FULL/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=FULL/6-31+G**
 hartrees
Energy at 0K-795.870161
Energy at 298.15K-795.871095
HF Energy-795.592044
Nuclear repulsion energy77.563809
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=FULL/6-31+G**
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' 2754 2565 10.32      
2 A' 955 890 4.96      
3 A' 589 549 13.97      

Unscaled Zero Point Vibrational Energy (zpe) 2149.0 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 2002.0 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 MP3=FULL/6-31+G**
ABC
10.11336 0.25903 0.25256

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/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 -1.213 0.000

Atom - Atom Distances (Å)
  S1 S2 H3
S11.99132.6024
S21.99131.3379
H32.60241.3379

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 101.008
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability