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Geometry for CH2CHSH (Ethenethiol) 1A' CS

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

CCSD/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2949 1.1016 0.0000   -0.0142 1.7000 0.0000
C2 0.0000 0.7679 0.0000   0.5807 0.5024 0.0000
S3 -0.6965 -0.8586 0.0000   -0.1936 -1.0885 0.0000
H4 2.0845 0.3617 0.0000   -1.0903 1.8130 0.0000
H5 1.5895 2.1411 0.0000   0.5792 2.6030 0.0000
H6 -0.7661 1.5330 0.0000   1.6605 0.4236 0.0000
H7 0.4659 -1.5153 0.0000   -1.4507 -0.6391 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C1 1.3372 2.7942 1.0820 1.0805 2.1057 2.7450
C2 1.3372 1.7693 2.1237 2.1006 1.0827 2.3302
S3 2.7942 1.7693 3.0369 3.7715 2.3926 1.3351
H4 1.0820 2.1237 3.0369 1.8470 3.0818 2.4784
H5 1.0805 2.1006 3.7715 1.8470 2.4329 3.8251
H6 2.1057 1.0827 2.3926 3.0818 2.4329 3.2878
H7 2.7450 2.3302 1.3351 2.4784 3.8251 3.2878
Maximum atom distance is 3.8251Å 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 127.631
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 120.589 C2 C1 H4 122.409
C2 C1 H5 120.272 C2 S3 H7 96.283
S3 C2 H6 111.781 H4 C1 H5 117.319

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