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All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-475.915645
Energy at 298.15K-475.919339
HF Energy-475.540821
Nuclear repulsion energy93.154786
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 MP2/6-31G*
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' 3316 3127 6.15      
2 A' 3251 3066 3.60      
3 A' 3219 3035 1.71      
4 A' 2782 2623 9.14      
5 A' 1684 1588 24.03      
6 A' 1473 1389 7.85      
7 A' 1346 1269 0.82      
8 A' 1117 1053 26.19      
9 A' 930 877 7.47      
10 A' 732 690 15.60      
11 A' 391 369 4.10      
12 A" 1011 953 27.92      
13 A" 875 825 41.59      
14 A" 610 575 11.82      
15 A" 261 246 21.03      

Unscaled Zero Point Vibrational Energy (zpe) 11498.2 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 10842.8 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 MP2/6-31G*
ABC
1.67155 0.19312 0.17312

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.298 1.095 0.000
C2 0.000 0.764 0.000
S3 -0.698 -0.853 0.000
H4 2.089 0.352 0.000
H5 1.594 2.138 0.000
H6 -0.767 1.533 0.000
H7 0.466 -1.521 0.000

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C11.33932.78911.08561.08402.11082.7445
C21.33931.76152.12922.10421.08652.3315
S32.78911.76153.03643.76822.38771.3419
H41.08562.12923.03641.85353.09092.4775
H51.08402.10423.76821.85352.43703.8281
H62.11081.08652.38773.09092.43703.2935
H72.74452.33151.34192.47753.82813.2935

picture of Ethenethiol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 S3 127.658 C1 C2 H6 120.601
C2 C1 H4 122.477 C2 C1 H5 120.161
C2 S3 H7 96.467 S3 C2 H6 111.741
H4 C1 H5 117.362
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability