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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-835.664474
Energy at 298.15K 
HF Energy-835.210479
Nuclear repulsion energy148.171430
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)=FULL/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 3174 3081        
2 A 3160 3067        
3 A 3069 2979        
4 A 2646 2568        
5 A 1522 1478        
6 A 1502 1458        
7 A 1416 1374        
8 A 1019 989        
9 A 1016 986        
10 A 914 888        
11 A 728 707        
12 A 509 495        
13 A 315 306        
14 A 244 237        
15 A 174 169        

Unscaled Zero Point Vibrational Energy (zpe) 10703.8 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 10390.2 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 CCSD(T)=FULL/6-31G*
ABC
0.54831 0.14528 0.12033

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.638 0.697 -0.006
S2 -0.486 -0.713 0.015
S3 1.356 0.243 -0.088
H4 1.568 0.452 1.233
H5 -1.479 1.316 -0.894
H6 -2.649 0.272 -0.037
H7 -1.535 1.307 0.897

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.82093.02923.44571.09401.09691.0946
S21.82092.07792.65702.43532.37702.4416
S33.02922.07791.35403.13684.00503.2348
H43.44572.65701.35403.81514.40773.2368
H51.09402.43533.13683.81511.78621.7915
H61.09692.37704.00504.40771.78621.7846
H71.09462.44163.23483.23681.79151.7846

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 101.766 S2 C1 H5 110.854
S2 C1 H6 106.452 S2 C1 H7 111.292
S2 S3 H4 99.292 H5 C1 H6 109.233
H5 C1 H7 109.881 H6 C1 H7 109.040
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability