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: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-436.144651
Energy at 298.15K-436.144482
HF Energy-435.909317
Nuclear repulsion energy40.017833
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 MP2/6-311G*
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' 3145 2989 60.06      
2 A' 1673 1590 345.64      
3 A' 875 832 195.11      

Unscaled Zero Point Vibrational Energy (zpe) 2846.6 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2705.1 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 MP2/6-311G*
ABC
31.44422 0.71979 0.70368

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.035 1.018 0.000
H2 -0.762 1.764 0.000
S3 0.035 -0.492 0.000

Atom - Atom Distances (Å)
  C1 H2 S3
C11.09151.5095
H21.09152.3925
S31.50952.3925

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 133.163
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability