return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH2CHSH (Ethenethiol) 1A' CS

1910171554
InChI=1S/C2H4S/c1-2-3/h2-3H,1H2 INChIKey=QDXBVEACAWKSFL-UHFFFAOYSA-N

MP4/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3118 1.1047 0.0000   0.0190 1.7149 0.0000
C2 0.0000 0.7712 0.0000   0.5953 0.4902 0.0000
S3 -0.7053 -0.8617 0.0000   -0.2169 -1.0923 0.0000
H4 2.1079 0.3486 0.0000   -1.0708 1.8489 0.0000
H5 1.6088 2.1602 0.0000   0.6451 2.6151 0.0000
H6 -0.7755 1.5507 0.0000   1.6901 0.3870 0.0000
H7 0.4734 -1.5271 0.0000   -1.4799 -0.6052 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C1 1.3535 2.8170 1.0980 1.0965 2.1344 2.7621
C2 1.3535 1.7787 2.1499 2.1255 1.0996 2.3466
S3 2.8170 1.7787 3.0625 3.8062 2.4135 1.3536
H4 1.0980 2.1499 3.0625 1.8791 3.1240 2.4879
H5 1.0965 2.1255 3.8062 1.8791 2.4610 3.8582
H6 2.1344 1.0996 2.4135 3.1240 2.4610 3.3216
H7 2.7621 2.3466 1.3536 2.4879 3.8582 3.3216
Maximum atom distance is 3.8582Å between atoms H5 and H7.
picture of Ethenethiol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.