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Geometry for CH2CHSH (Ethenethiol) 1A' CS

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

mPW1PW91/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2809 1.1096 0.0000   -0.0098 1.6946 0.0000
C2 0.0000 0.7601 0.0000   0.5716 0.5010 0.0000
S3 -0.6887 -0.8585 0.0000   -0.1916 -1.0838 0.0000
H4 2.0851 0.3832 0.0000   -1.0862 1.8206 0.0000
H5 1.5565 2.1565 0.0000   0.5959 2.5920 0.0000
H6 -0.7822 1.5118 0.0000   1.6524 0.4082 0.0000
H7 0.4751 -1.5345 0.0000   -1.4671 -0.6541 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C1 1.3277 2.7844 1.0838 1.0826 2.1019 2.7641
C2 1.3277 1.7590 2.1189 2.0911 1.0848 2.3433
S3 2.7844 1.7590 3.0391 3.7592 2.3721 1.3459
H4 1.0838 2.1189 3.0391 1.8505 3.0814 2.5039
H5 1.0826 2.0911 3.7592 1.8505 2.4259 3.8462
H6 2.1019 1.0848 2.3721 3.0814 2.4259 3.2955
H7 2.7641 2.3433 1.3459 2.5039 3.8462 3.2955
Maximum atom distance is 3.8462Å 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 128.312
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 120.879 C2 C1 H4 122.648
C2 C1 H5 120.011 C2 S3 H7 97.099
S3 C2 H6 110.809 H4 C1 H5 117.341

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