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 HCS (Thioformyl radical)

using model chemistry: TPSSh/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-436.858554
Energy at 298.15K-436.858354
HF Energy-436.858554
Nuclear repulsion energy38.840158
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/cc-pVTZ
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' 3089 2991 12.41      
2 A' 1198 1160 13.40      
3 A' 838 811 67.31      

Unscaled Zero Point Vibrational Energy (zpe) 2562.6 cm-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 2481.4 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 TPSSh/cc-pVTZ
ABC
30.44238 0.67658 0.66187

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.035 1.058 0.000
H2 -0.769 1.793 0.000
S3 0.035 -0.509 0.000

Atom - Atom Distances (Å)
  C1 H2 S3
C11.08961.5672
H21.08962.4387
S31.56722.4387

picture of Thioformyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 S3 132.433
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability