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

using model chemistry: CCSD(T)/6-311G*

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(T)/6-311G*
 hartrees
Energy at 0K-835.712397
Energy at 298.15K 
HF Energy-835.262446
Nuclear repulsion energy147.822628
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)/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 3138 3021        
2 A 3125 3008        
3 A 3036 2923        
4 A 2547 2452        
5 A 1496 1440        
6 A 1480 1424        
7 A 1406 1353        
8 A 1013 975        
9 A 1009 971        
10 A 900 866        
11 A 722 695        
12 A 487 469        
13 A 307 296        
14 A 244 235        
15 A 189 182        

Unscaled Zero Point Vibrational Energy (zpe) 10548.7 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 10154.1 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 CCSD(T)/6-311G*
ABC
0.53896 0.14550 0.12004

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.623 0.711 -0.005
S2 -0.498 -0.719 0.014
S3 1.358 0.241 -0.088
H4 1.572 0.433 1.238
H5 -1.452 1.327 -0.891
H6 -2.642 0.307 -0.037
H7 -1.507 1.319 0.898

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.81963.01943.43951.09331.09631.0940
S21.81962.09232.66602.43272.37772.4393
S33.01942.09231.35643.11844.00123.2160
H43.43952.66601.35643.80524.40453.2220
H51.09332.43273.11843.80521.78471.7897
H61.09632.37774.00124.40451.78471.7845
H71.09402.43933.21603.22201.78971.7845

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 100.808 S2 C1 H5 110.780
S2 C1 H6 106.607 S2 C1 H7 111.243
S2 S3 H4 99.025 H5 C1 H6 109.191
H5 C1 H7 109.818 H6 C1 H7 109.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability