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

using model chemistry: CCSD(T)/6-31+G**

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)/6-31+G**
 hartrees
Energy at 0K-835.681216
Energy at 298.15K 
HF Energy-835.221171
Nuclear repulsion energy148.181804
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)/6-31+G**
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 3204 3075        
2 A 3193 3064        
3 A 3095 2970        
4 A 2709 2600        
5 A 1508 1447        
6 A 1481 1421        
7 A 1411 1354        
8 A 1009 968        
9 A 1002 961        
10 A 909 873        
11 A 724 695        
12 A 504 484        
13 A 290 279        
14 A 242 232        
15 A 169 162        

Unscaled Zero Point Vibrational Energy (zpe) 10724.4 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 10291.1 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 CCSD(T)/6-31+G**
ABC
0.54699 0.14530 0.12021

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.635 0.700 -0.006
S2 -0.489 -0.715 0.015
S3 1.358 0.242 -0.087
H4 1.554 0.454 1.223
H5 -1.468 1.321 -0.886
H6 -2.642 0.280 -0.049
H7 -1.539 1.303 0.897

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.82143.02903.42651.08921.09181.0898
S21.82142.08202.64452.43172.37282.4393
S33.02902.08201.34123.12824.00013.2379
H43.42652.64451.34123.78524.38763.2237
H51.08922.43173.12823.78521.77811.7840
H61.09182.37284.00014.38761.77811.7770
H71.08982.43933.23793.22371.78401.7770

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 101.580 S2 C1 H5 110.805
S2 C1 H6 106.361 S2 C1 H7 111.349
S2 S3 H4 98.857 H5 C1 H6 109.231
H5 C1 H7 109.915 H6 C1 H7 109.087
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability