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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-795.852230
Energy at 298.15K-795.853155
HF Energy-795.590755
Nuclear repulsion energy77.124868
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 2691 2533 19.18      
2 A' 945 889 5.45      
3 A' 581 547 3.66      

Unscaled Zero Point Vibrational Energy (zpe) 2108.1 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 1984.6 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/6-31G**
ABC
10.04822 0.25602 0.24966

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.040 1.040 0.000
S2 0.040 -0.964 0.000
H3 -1.277 -1.230 0.000

Atom - Atom Distances (Å)
  S1 S2 H3
S12.00412.6244
S22.00411.3434
H32.62441.3434

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 101.420
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability