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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-835.620136
Energy at 298.15K 
HF Energy-835.210869
Nuclear repulsion energy148.581452
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 MP3/6-31G*
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 3226 3028 6.07      
2 A 3212 3015 5.33      
3 A 3121 2929 14.75      
4 A 2713 2547 19.72      
5 A 1540 1445 9.96      
6 A 1519 1426 9.31      
7 A 1437 1349 2.19      
8 A 1035 971 8.79      
9 A 1031 968 6.14      
10 A 930 873 9.55      
11 A 749 703 1.02      
12 A 525 493 0.52      
13 A 315 295 21.33      
14 A 248 233 0.13      
15 A 179 168 0.65      

Unscaled Zero Point Vibrational Energy (zpe) 10889.8 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 10221.2 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 MP3/6-31G*
ABC
0.55186 0.14600 0.12095

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.634 0.694 -0.005
S2 -0.484 -0.711 0.015
S3 1.353 0.242 -0.088
H4 1.565 0.447 1.228
H5 -1.477 1.312 -0.891
H6 -2.641 0.270 -0.038
H7 -1.533 1.303 0.895

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.81613.02223.43791.09061.09331.0911
S21.81612.07222.64772.42842.37012.4350
S33.02222.07221.34823.12963.99443.2276
H43.43792.64771.34823.80664.39633.2316
H51.09062.42843.12963.80661.78011.7862
H61.09332.37013.99444.39631.78011.7790
H71.09112.43503.22763.23161.78621.7790

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 101.815 S2 C1 H5 110.845
S2 C1 H6 106.437 S2 C1 H7 111.307
S2 S3 H4 99.259 H5 C1 H6 109.195
H5 C1 H7 109.909 H6 C1 H7 109.055
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability