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

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-791.804310
Energy at 298.15K-791.805054
HF Energy-791.678902
Nuclear repulsion energy68.672409
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 QCISD/3-21G
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' 2323 2252 28.33      
2 A' 786 761 0.40      
3 A' 404 391 3.48      

Unscaled Zero Point Vibrational Energy (zpe) 1756.1 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1702.0 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 QCISD/3-21G
ABC
9.19190 0.19958 0.19533

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.042 1.177 0.000
S2 0.042 -1.097 0.000
H3 -1.333 -1.286 0.000

Atom - Atom Distances (Å)
  S1 S2 H3
S12.27432.8206
S22.27431.3871
H32.82061.3871

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 97.831
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability