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

using model chemistry: MP4=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-835.998551
Energy at 298.15K 
HF Energy-835.308532
Nuclear repulsion energy149.167576
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/cc-pVTZ
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 3158 3041        
2 A 3142 3026        
3 A 3067 2953        
4 A 2669 2570        
5 A 1495 1439        
6 A 1476 1422        
7 A 1354 1304        
8 A 978 942        
9 A 974 938        
10 A 887 854        
11 A 719 692        
12 A 523 504        
13 A 323 311        
14 A 239 231        
15 A 174 167        

Unscaled Zero Point Vibrational Energy (zpe) 10590.0 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 10197.1 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/cc-pVTZ
ABC
0.55266 0.14751 0.12201

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.627 0.696 -0.006
S2 -0.482 -0.711 0.014
S3 1.346 0.243 -0.087
H4 1.536 0.438 1.228
H5 -1.469 1.300 -0.892
H6 -2.629 0.271 -0.029
H7 -1.511 1.299 0.889

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.81423.00893.40511.08461.08801.0850
S21.81422.06402.61972.41662.36142.4213
S33.00892.06401.34253.11283.97553.1984
H43.40512.61971.34253.77694.35343.1843
H51.08462.41663.11283.77691.77491.7812
H61.08802.36143.97554.35341.77491.7743
H71.08502.42133.19843.18431.78121.7743

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 101.571 S2 C1 H5 110.405
S2 C1 H6 106.200 S2 C1 H7 110.741
S2 S3 H4 98.304 H5 C1 H6 109.564
H5 C1 H7 110.363 H6 C1 H7 109.475
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability