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

using model chemistry: MP3=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 MP3=FULL/6-311G**
 hartrees
Energy at 0K-835.988532
Energy at 298.15K 
HF Energy-835.273192
Nuclear repulsion energy148.648034
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 MP3=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 3203 3203 8.06      
2 A 3193 3193 7.68      
3 A 3104 3104 18.77      
4 A 2764 2764 8.93      
5 A 1494 1494 10.13      
6 A 1475 1475 7.22      
7 A 1417 1417 3.46      
8 A 1020 1020 5.28      
9 A 1013 1013 10.82      
10 A 907 907 9.72      
11 A 750 750 1.32      
12 A 505 505 0.65      
13 A 306 306 18.06      
14 A 250 250 0.18      
15 A 201 201 0.69      

Unscaled Zero Point Vibrational Energy (zpe) 10800.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10800.7 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 MP3=FULL/6-311G**
ABC
0.54454 0.14714 0.12133

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.612 0.707 -0.006
S2 -0.496 -0.716 0.014
S3 1.352 0.239 -0.086
H4 1.542 0.433 1.223
H5 -1.447 1.320 -0.891
H6 -2.628 0.307 -0.031
H7 -1.492 1.318 0.890

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.80853.00223.39591.08961.09241.0901
S21.80852.08302.63352.42222.36542.4274
S33.00222.08301.33773.10653.98163.1947
H43.39592.63351.33773.76684.35643.1776
H51.08962.42223.10653.76681.77801.7816
H61.09242.36543.98164.35641.77801.7774
H71.09012.42743.19473.17761.78161.7774

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 100.741 S2 C1 H5 110.958
S2 C1 H6 106.637 S2 C1 H7 111.319
S2 S3 H4 98.330 H5 C1 H6 109.148
H5 C1 H7 109.644 H6 C1 H7 109.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability