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: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-835.637505
Energy at 298.15K 
HF Energy-835.210526
Nuclear repulsion energy148.186974
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 MP4/6-31G*
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 3181 3037        
2 A 3167 3023        
3 A 3073 2934        
4 A 2670 2550        
5 A 1524 1455        
6 A 1503 1435        
7 A 1417 1353        
8 A 1020 974        
9 A 1017 971        
10 A 916 875        
11 A 731 698        
12 A 514 491        
13 A 316 302        
14 A 243 232        
15 A 175 167        

Unscaled Zero Point Vibrational Energy (zpe) 10733.1 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 10248.0 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 MP4/6-31G*
ABC
0.54873 0.14526 0.12033

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.639 0.696 -0.006
S2 -0.485 -0.713 0.016
S3 1.356 0.243 -0.088
H4 1.568 0.453 1.231
H5 -1.481 1.316 -0.893
H6 -2.650 0.269 -0.038
H7 -1.539 1.306 0.897

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.82173.03043.44591.09421.09701.0948
S21.82172.07682.65522.43642.37782.4427
S33.03042.07681.35223.13834.00583.2373
H43.44592.65521.35223.81504.40813.2388
H51.09422.43643.13833.81501.78651.7917
H61.09702.37784.00584.40811.78651.7848
H71.09482.44273.23733.23881.79171.7848

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 101.832 S2 C1 H5 110.867
S2 C1 H6 106.450 S2 C1 H7 111.310
S2 S3 H4 99.313 H5 C1 H6 109.228
H5 C1 H7 109.862 H6 C1 H7 109.035
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability