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All results from a given calculation for CH3SSH (Hydrogen methyl disulfide)

using model chemistry: CCSD/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCSD/daug-cc-pVTZ
 hartrees
Energy at 0K-835.899053
Energy at 298.15K 
HF Energy-835.310182
Nuclear repulsion energy148.915637
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/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD/daug-cc-pVTZ
ABC
0.55249 0.14682 0.12155

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.631 0.696 -0.005
S2 -0.483 -0.710 0.014
S3 1.349 0.243 -0.087
H4 1.541 0.435 1.229
H5 -1.472 1.301 -0.895
H6 -2.634 0.269 -0.027
H7 -1.512 1.300 0.891

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.81583.01593.41361.08711.09041.0875
S21.81582.06802.62382.41822.36422.4227
S33.01592.06801.34393.11923.98423.2031
H43.41362.62381.34393.78604.36303.1904
H51.08712.41823.11923.78601.78001.7863
H61.09042.36423.98424.36301.78001.7793
H71.08752.42273.20313.19041.78631.7793

picture of Hydrogen methyl disulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 S3 101.693 S2 C1 H5 110.289
S2 C1 H6 106.179 S2 C1 H7 110.601
S2 S3 H4 98.294 H5 C1 H6 109.660
H5 C1 H7 110.453 H6 C1 H7 109.566
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability