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

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/6-31+G**
 hartrees
Energy at 0K-835.708348
Energy at 298.15K 
HF Energy-835.221238
Nuclear repulsion energy148.277726
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 QCISD(T)=FULL/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 3207 3207        
2 A 3195 3195        
3 A 3096 3096        
4 A 2717 2717        
5 A 1510 1510        
6 A 1483 1483        
7 A 1412 1412        
8 A 1009 1009        
9 A 1002 1002        
10 A 909 909        
11 A 724 724        
12 A 503 503        
13 A 292 292        
14 A 242 242        
15 A 170 170        

Unscaled Zero Point Vibrational Energy (zpe) 10735.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10735.8 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 QCISD(T)=FULL/6-31+G**
ABC
0.54795 0.14546 0.12035

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.634 0.700 -0.006
S2 -0.489 -0.714 0.015
S3 1.357 0.242 -0.087
H4 1.552 0.455 1.222
H5 -1.466 1.320 -0.885
H6 -2.640 0.280 -0.050
H7 -1.538 1.302 0.896

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.81963.02723.42351.08821.09081.0888
S21.81962.08112.64322.42962.37052.4373
S33.02722.08111.34013.12603.99743.2364
H43.42352.64321.34013.78134.38413.2212
H51.08822.42963.12603.78131.77641.7822
H61.09082.37053.99744.38411.77641.7752
H71.08882.43733.23643.22121.78221.7752

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 101.588 S2 C1 H5 110.821
S2 C1 H6 106.364 S2 C1 H7 111.371
S2 S3 H4 98.866 H5 C1 H6 109.218
H5 C1 H7 109.902 H6 C1 H7 109.071
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability