return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-796.973243
Energy at 298.15K-796.974177
HF Energy-796.973243
Nuclear repulsion energy78.020500
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 TPSSh/6-31G(2df,p)
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' 2575 2484 11.19      
2 A' 912 880 3.52      
3 A' 604 583 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 2045.4 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1973.8 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 TPSSh/6-31G(2df,p)
ABC
9.90496 0.26308 0.25627

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.040 1.029 0.000
S2 0.040 -0.953 0.000
H3 -1.288 -1.227 0.000

Atom - Atom Distances (Å)
  S1 S2 H3
S11.98222.6183
S21.98221.3560
H32.61831.3560

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 101.672
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability