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

using model chemistry: MP4=FULL/6-311G**

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=FULL/6-311G**
 hartrees
Energy at 0K-836.009745
Energy at 298.15K 
HF Energy-835.272967
Nuclear repulsion energy148.189659
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=FULL/6-311G**
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 3162 3041        
2 A 3152 3030        
3 A 3060 2942        
4 A 2723 2619        
5 A 1478 1421        
6 A 1459 1403        
7 A 1398 1344        
8 A 1007 968        
9 A 998 959        
10 A 890 856        
11 A 731 703        
12 A 492 473        
13 A 307 295        
14 A 244 235        
15 A 197 189        

Unscaled Zero Point Vibrational Energy (zpe) 10649.2 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 10239.2 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=FULL/6-311G**
ABC
0.54053 0.14632 0.12061

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.616 0.710 -0.006
S2 -0.498 -0.718 0.014
S3 1.356 0.240 -0.087
H4 1.546 0.437 1.227
H5 -1.449 1.326 -0.893
H6 -2.635 0.309 -0.034
H7 -1.497 1.321 0.893

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.81433.01043.40471.09291.09591.0935
S21.81432.08952.64242.43012.37212.4354
S33.01042.08951.34163.11393.99273.2049
H43.40472.64241.34163.77504.36913.1863
H51.09292.43013.11393.77501.78361.7873
H61.09592.37213.99274.36911.78361.7832
H71.09352.43543.20493.18631.78731.7832

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 100.676 S2 C1 H5 110.964
S2 C1 H6 106.575 S2 C1 H7 111.333
S2 S3 H4 98.371 H5 C1 H6 109.149
H5 C1 H7 109.662 H6 C1 H7 109.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability