return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-835.918914
Energy at 298.15K 
HF Energy-835.312701
Nuclear repulsion energy149.191593
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/cc-pCVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3151 3151        
2 A 3137 3137        
3 A 3043 3043        
4 A 2672 2672        
5 A 1484 1484        
6 A 1464 1464        
7 A 1346 1346        
8 A 976 976        
9 A 972 972        
10 A 887 887        
11 A 716 716        
12 A 519 519        
13 A 325 325        
14 A 240 240        
15 A 175 175        

Unscaled Zero Point Vibrational Energy (zpe) 10552.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10552.6 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/cc-pCVTZ
ABC
0.55555 0.14727 0.12200

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.633 0.690 -0.006
S2 -0.477 -0.709 0.015
S3 1.346 0.244 -0.087
H4 1.541 0.443 1.227
H5 -1.479 1.299 -0.895
H6 -2.636 0.258 -0.029
H7 -1.522 1.298 0.892

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.81493.01333.41381.08871.09221.0893
S21.81492.05952.62072.42162.36562.4263
S33.01332.05951.34303.12223.98213.2084
H43.41382.62071.34303.78904.36533.1977
H51.08872.42163.12223.78901.78091.7871
H61.09222.36563.98214.36531.78091.7802
H71.08932.42633.20843.19771.78711.7802

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 101.927 S2 C1 H5 110.512
S2 C1 H6 106.246 S2 C1 H7 110.838
S2 S3 H4 98.558 H5 C1 H6 109.491
H5 C1 H7 110.277 H6 C1 H7 109.385
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability