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Geometry for CH2CHSH (Ethenethiol) 1A' CS

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

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2687 1.1065 0.0000   1.6635 0.2582 0.0000
C2 0.0000 0.7631 0.0000   0.5839 -0.4914 0.0000
S3 -0.6817 -0.8573 0.0000   -1.0949 0.0303 0.0000
H4 2.0632 0.3843 0.0000   1.6225 1.3312 0.0000
H5 1.5470 2.1427 0.0000   2.6356 -0.1959 0.0000
H6 -0.7681 1.5144 0.0000   0.6642 -1.5627 0.0000
H7 0.4537 -1.5430 0.0000   -0.8885 1.3407 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C1 1.3143 2.7678 1.0737 1.0729 2.0771 2.7721
C2 1.3143 1.7580 2.0977 2.0728 1.0744 2.3504
S3 2.7678 1.7580 3.0127 3.7373 2.3732 1.3265
H4 1.0737 2.0977 3.0127 1.8326 3.0485 2.5111
H5 1.0729 2.0728 3.7373 1.8326 2.3989 3.8445
H6 2.0771 1.0744 2.3732 3.0485 2.3989 3.2925
H7 2.7721 2.3504 1.3265 2.5111 3.8445 3.2925
Maximum atom distance is 3.8445Å between atoms H5 and H7.
picture of Ethenethiol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 S3 127.964
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 120.489 C2 C1 H4 122.587
C2 C1 H5 120.185 C2 S3 H7 98.313
S3 C2 H6 111.548 H4 C1 H5 117.229

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