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

using model chemistry: MP4/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 MP4/TZVP
 hartrees
Energy at 0K-835.761073
Energy at 298.15K 
HF Energy-835.277413
Nuclear repulsion energy147.644210
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 MP4/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 3174 3056        
2 A 3163 3046        
3 A 3065 2951        
4 A 2692 2592        
5 A 1484 1429        
6 A 1453 1399        
7 A 1390 1339        
8 A 993 956        
9 A 987 950        
10 A 893 860        
11 A 713 686        
12 A 505 486        
13 A 307 296        
14 A 240 231        
15 A 184 178        

Unscaled Zero Point Vibrational Energy (zpe) 10621.4 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 10227.4 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 MP4/TZVP
ABC
0.54023 0.14455 0.11941

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.637 0.708 -0.005
S2 -0.493 -0.719 0.014
S3 1.362 0.244 -0.087
H4 1.554 0.435 1.232
H5 -1.477 1.317 -0.894
H6 -2.645 0.290 -0.027
H7 -1.517 1.317 0.891

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.82863.03583.43291.08941.09211.0899
S21.82862.09292.64682.43672.37742.4415
S33.03582.09291.34643.14094.00853.2245
H43.43292.64681.34643.80604.38633.2131
H51.08942.43673.14093.80601.78111.7855
H61.09212.37744.00854.38631.78111.7803
H71.08992.44153.22453.21311.78551.7803

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 101.241 S2 C1 H5 110.683
S2 C1 H6 106.218 S2 C1 H7 111.017
S2 S3 H4 98.290 H5 C1 H6 109.456
H5 C1 H7 110.026 H6 C1 H7 109.355
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability