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All results from a given calculation for HCS (Thioformyl radical)

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-436.132694
Energy at 298.15K-436.132525
HF Energy-435.879738
Nuclear repulsion energy39.788664
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 MP3=FULL/6-31G*
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' 3208 3010 30.47      
2 A' 1468 1378 183.87      
3 A' 901 845 115.90      

Unscaled Zero Point Vibrational Energy (zpe) 2788.4 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 2616.3 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 MP3=FULL/6-31G*
ABC
33.21367 0.70956 0.69472

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.034 1.030 0.000
H2 -0.753 1.785 0.000
S3 0.034 -0.498 0.000

Atom - Atom Distances (Å)
  C1 H2 S3
C11.09011.5282
H21.09012.4144
S31.52822.4144

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 133.785
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability