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

using model chemistry: CCSD(T)=FULL/TZVP

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)=FULL/TZVP
 hartrees
Energy at 0K-835.837358
Energy at 298.15K 
HF Energy-835.277395
Nuclear repulsion energy147.577652
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)=FULL/TZVP
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 3168 3029        
2 A 3158 3019        
3 A 3062 2927        
4 A 2667 2550        
5 A 1484 1418        
6 A 1454 1390        
7 A 1391 1330        
8 A 994 950        
9 A 988 945        
10 A 891 852        
11 A 712 680        
12 A 503 481        
13 A 307 294        
14 A 240 230        
15 A 185 177        

Unscaled Zero Point Vibrational Energy (zpe) 10601.9 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 10135.4 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 CCSD(T)=FULL/TZVP
ABC
0.53962 0.14443 0.11930

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.636 0.709 -0.005
S2 -0.494 -0.719 0.014
S3 1.363 0.244 -0.087
H4 1.557 0.432 1.234
H5 -1.476 1.317 -0.894
H6 -2.645 0.292 -0.026
H7 -1.515 1.317 0.890

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.82893.03653.43661.08871.09141.0892
S21.82892.09462.64982.43612.37692.4408
S33.03652.09461.34813.14064.00883.2237
H43.43662.64981.34813.80924.38913.2157
H51.08872.43613.14063.80921.78021.7846
H61.09142.37694.00884.38911.78021.7796
H71.08922.44083.22373.21571.78461.7796

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 101.199 S2 C1 H5 110.650
S2 C1 H6 106.201 S2 C1 H7 110.978
S2 S3 H4 98.312 H5 C1 H6 109.482
H5 C1 H7 110.054 H6 C1 H7 109.390
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability