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: CCSD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at CCSD/TZVP
 hartrees
Energy at 0K-795.919640
Energy at 298.15K-795.920557
HF Energy-795.638751
Nuclear repulsion energy76.742690
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 CCSD/TZVP
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' 2660 2539 10.81      
2 A' 927 885 1.93      
3 A' 569 543 5.35      

Unscaled Zero Point Vibrational Energy (zpe) 2078.1 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 1983.4 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 CCSD/TZVP
ABC
9.89510 0.25352 0.24719

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.040 1.045 0.000
S2 0.040 -0.969 0.000
H3 -1.286 -1.217 0.000

Atom - Atom Distances (Å)
  S1 S2 H3
S12.01472.6223
S22.01471.3493
H32.62231.3493

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 100.564
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability