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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-795.829140
Energy at 298.15K-795.830083
HF Energy-795.586747
Nuclear repulsion energy77.890060
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 MP2=FULL/6-31G*
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' 2711 2554 14.96      
2 A' 958 903 2.85      
3 A' 608 573 13.51      

Unscaled Zero Point Vibrational Energy (zpe) 2138.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2014.9 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 MP2=FULL/6-31G*
ABC
10.03590 0.26177 0.25512

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.040 1.029 0.000
S2 0.040 -0.952 0.000
H3 -1.278 -1.236 0.000

Atom - Atom Distances (Å)
  S1 S2 H3
S11.98112.6209
S21.98111.3485
H32.62091.3485

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 102.163
Electronic energy levels
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