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

using model chemistry: CCSD(T)/6-311G**

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)/6-311G**
 hartrees
Energy at 0K-835.751961
Energy at 298.15K 
HF Energy-835.272887
Nuclear repulsion energy147.982888
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)/6-311G**
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 3152 3041        
2 A 3141 3030        
3 A 3052 2944        
4 A 2702 2606        
5 A 1478 1426        
6 A 1459 1408        
7 A 1395 1346        
8 A 1006 970        
9 A 997 962        
10 A 888 857        
11 A 726 700        
12 A 488 471        
13 A 305 295        
14 A 244 235        
15 A 194 188        

Unscaled Zero Point Vibrational Energy (zpe) 10612.9 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 10238.3 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)/6-311G**
ABC
0.53874 0.14592 0.12026

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.619 0.712 -0.006
S2 -0.499 -0.719 0.014
S3 1.358 0.240 -0.087
H4 1.549 0.435 1.229
H5 -1.450 1.327 -0.894
H6 -2.638 0.310 -0.033
H7 -1.498 1.322 0.894

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.81763.01483.41071.09331.09631.0939
S21.81762.09262.64582.43222.37452.4375
S33.01482.09261.34343.11713.99703.2076
H43.41072.64581.34343.78074.37463.1908
H51.09332.43223.11713.78071.78501.7888
H61.09632.37453.99704.37461.78501.7846
H71.09392.43753.20763.19081.78881.7846

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 100.651 S2 C1 H5 110.885
S2 C1 H6 106.514 S2 C1 H7 111.249
S2 S3 H4 98.348 H5 C1 H6 109.218
H5 C1 H7 109.750 H6 C1 H7 109.144
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability