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

using model chemistry: QCISD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at QCISD(T)/6-31G*
 hartrees
Energy at 0K-835.639997
Energy at 298.15K 
HF Energy-835.210414
Nuclear repulsion energy148.044310
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 QCISD(T)/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 3171 3042        
2 A 3157 3028        
3 A 3067 2942        
4 A 2646 2538        
5 A 1521 1459        
6 A 1501 1440        
7 A 1414 1357        
8 A 1019 977        
9 A 1015 974        
10 A 913 876        
11 A 727 697        
12 A 509 489        
13 A 314 301        
14 A 243 233        
15 A 175 168        

Unscaled Zero Point Vibrational Energy (zpe) 10695.8 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 10260.5 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 QCISD(T)/6-31G*
ABC
0.54743 0.14501 0.12011

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.640 0.697 -0.006
S2 -0.486 -0.714 0.015
S3 1.357 0.243 -0.088
H4 1.570 0.451 1.233
H5 -1.481 1.317 -0.894
H6 -2.651 0.271 -0.039
H7 -1.538 1.307 0.898

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.82313.03263.44941.09451.09741.0951
S21.82312.07952.65842.43722.37892.4435
S33.03262.07951.35403.13934.00843.2382
H43.44942.65841.35403.81804.41173.2408
H51.09452.43723.13933.81801.78721.7927
H61.09742.37894.00844.41171.78721.7860
H71.09512.44353.23823.24081.79271.7860

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 101.784 S2 C1 H5 110.816
S2 C1 H6 106.421 S2 C1 H7 111.256
S2 S3 H4 99.290 H5 C1 H6 109.247
H5 C1 H7 109.914 H6 C1 H7 109.097
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability