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All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: MP2/CEP-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/CEP-31G*
 hartrees
Energy at 0K-23.562093
Energy at 298.15K-23.565703
HF Energy-23.201149
Nuclear repulsion energy34.915192
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/CEP-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' 3300 3133 14.30      
2 A' 3235 3072 7.19      
3 A' 3195 3033 3.91      
4 A' 2755 2616 8.44      
5 A' 1660 1576 27.79      
6 A' 1439 1366 9.54      
7 A' 1308 1242 1.58      
8 A' 1086 1031 28.71      
9 A' 910 864 7.89      
10 A' 729 692 18.62      
11 A' 378 359 4.31      
12 A" 976 927 53.92      
13 A" 798 758 68.03      
14 A" 591 561 11.99      
15 A" 251 239 27.31      

Unscaled Zero Point Vibrational Energy (zpe) 11305.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 10733.4 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/CEP-31G*
ABC
1.60301 0.18890 0.16898

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.339 1.084 0.000
C2 0.000 0.773 0.000
S3 -0.718 -0.852 0.000
H4 2.122 0.318 0.000
H5 1.643 2.137 0.000
H6 -0.756 1.567 0.000
H7 0.448 -1.538 0.000

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C11.37432.82431.09501.09622.15002.7694
C21.37431.77652.17002.13501.09612.3547
S32.82431.77653.07153.80852.41851.3532
H41.09502.17003.07151.88073.13722.5000
H51.09622.13503.80851.88072.46593.8648
H62.15001.09612.41853.13722.46593.3303
H72.76942.35471.35322.50003.86483.3303

picture of Ethenethiol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 S3 126.899 C1 C2 H6 120.576
C2 C1 H4 122.597 C2 C1 H5 119.152
C2 S3 H7 96.659 S3 C2 H6 112.525
H4 C1 H5 118.252
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability