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(T)/cc-pCVTZ

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(T)/cc-pCVTZ
 hartrees
Energy at 0K-796.056980
Energy at 298.15K-796.057910
HF Energy-795.673303
Nuclear repulsion energy77.919162
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(T)/cc-pCVTZ
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' 2608 2519        
2 A' 907 876        
3 A' 591 571        

Unscaled Zero Point Vibrational Energy (zpe) 2053.1 cm-1
Scaled (by 0.966) Zero Point Vibrational Energy (zpe) 1983.3 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(T)/cc-pCVTZ
ABC
9.95470 0.26208 0.25536

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pCVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.040 1.028 0.000
S2 0.040 -0.952 0.000
H3 -1.283 -1.217 0.000

Atom - Atom Distances (Å)
  S1 S2 H3
S11.98072.6058
S21.98071.3492
H32.60581.3492

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 101.292
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability