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

using model chemistry: CCSD(T)/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCSD(T)/daug-cc-pVDZ
 hartrees
Energy at 0K-835.771332
Energy at 298.15K 
HF Energy-835.266324
Nuclear repulsion energy146.548268
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 CCSD(T)/daug-cc-pVDZ
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 3138 3138        
2 A 3122 3122        
3 A 3025 3025        
4 A 2640 2640        
5 A 1453 1453        
6 A 1437 1437        
7 A 1327 1327        
8 A 965 965        
9 A 962 962        
10 A 865 865        
11 A 698 698        
12 A 487 487        
13 A 308 308        
14 A 235 235        
15 A 169 169        

Unscaled Zero Point Vibrational Energy (zpe) 10415.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10415.4 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 CCSD(T)/daug-cc-pVDZ
ABC
0.52952 0.14290 0.11791

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/daug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.639 0.719 -0.005
S2 -0.502 -0.725 0.013
S3 1.372 0.244 -0.088
H4 1.554 0.423 1.249
H5 -1.460 1.334 -0.901
H6 -2.662 0.304 -0.037
H7 -1.515 1.323 0.909

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.83833.04923.44341.10161.10491.1020
S21.83832.11222.66012.44872.39342.4545
S33.04922.11221.36103.14214.03503.2395
H43.44342.66011.36103.81354.41023.2171
H51.10162.44873.14213.81351.80341.8109
H61.10492.39344.03504.41021.80341.8024
H71.10202.45453.23953.21711.81091.8024

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 100.814 S2 C1 H5 110.271
S2 C1 H6 106.125 S2 C1 H7 110.681
S2 S3 H4 97.618 H5 C1 H6 109.628
H5 C1 H7 110.527 H6 C1 H7 109.509
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability