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

using model chemistry: QCISD/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-835.868625
Energy at 298.15K 
HF Energy-835.298509
Nuclear repulsion energy149.463229
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/6-311+G(3df,2p)
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 3165 3019 5.01      
2 A 3151 3005 5.23      
3 A 3063 2921 17.66      
4 A 2674 2550 3.08      
5 A 1507 1437 7.46      
6 A 1488 1419 7.95      
7 A 1378 1314 3.10      
8 A 994 948 4.50      
9 A 991 945 2.59      
10 A 899 858 5.36      
11 A 731 698 1.04      
12 A 524 500 0.44      
13 A 321 306 12.39      
14 A 246 235 0.11      
15 A 177 169 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 10655.0 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10161.6 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/6-311+G(3df,2p)
ABC
0.56021 0.14752 0.12238

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311+G(3df,2p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.632 0.687 -0.006
S2 -0.477 -0.705 0.015
S3 1.344 0.243 -0.087
H4 1.543 0.444 1.225
H5 -1.480 1.297 -0.893
H6 -2.632 0.253 -0.030
H7 -1.524 1.294 0.891

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.80933.01053.41401.08751.09081.0879
S21.80932.05552.62012.41672.35962.4211
S33.01052.05551.34223.12093.97733.2079
H43.41402.62011.34223.78884.36433.2005
H51.08752.41673.12093.78881.77831.7845
H61.09082.35963.97734.36431.77831.7775
H71.08792.42113.20793.20051.78451.7775

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 102.140 S2 C1 H5 110.589
S2 C1 H6 106.247 S2 C1 H7 110.898
S2 S3 H4 98.735 H5 C1 H6 109.444
H5 C1 H7 110.227 H6 C1 H7 109.343
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability