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Geometry for C2H4S (Thiirane) 1A1 C2V

1910171554
InChI=1S/C2H4S/c1-2-3-1/h1-2H2 INChIKey=VOVUARRWDCVURC-UHFFFAOYSA-N

CCSD=FULL/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8717   0.8717 0.0000 0.0000
C2 0.0000 0.7464 -0.8005   -0.8005 0.7464 0.0000
C3 0.0000 -0.7464 -0.8005   -0.8005 -0.7464 0.0000
H4 -0.9238 1.2612 -1.0854   -1.0854 1.2612 -0.9238
H5 0.9238 1.2612 -1.0854   -1.0854 1.2612 0.9238
H6 0.9238 -1.2612 -1.0854   -1.0854 -1.2612 0.9238
H7 -0.9238 -1.2612 -1.0854   -1.0854 -1.2612 -0.9238
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8312 1.8312 2.5048 2.5048 2.5048 2.5048
C2 1.8312 1.4928 1.0952 1.0952 2.2282 2.2282
C3 1.8312 1.4928 2.2282 2.2282 1.0952 1.0952
H4 2.5048 1.0952 2.2282 1.8476 3.1267 2.5224
H5 2.5048 1.0952 2.2282 1.8476 2.5224 3.1267
H6 2.5048 2.2282 1.0952 3.1267 2.5224 1.8476
H7 2.5048 2.2282 1.0952 2.5224 3.1267 1.8476
Maximum atom distance is 3.1267Å between atoms H4 and H6.
picture of Thiirane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 C3 65.947 S1 C3 C2 65.947
C2 S1 C3 48.106
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.410 S1 C2 H5 115.410
S1 C3 H6 115.410 S1 C3 H7 115.410
C2 C3 H6 118.038 C2 C3 H7 118.038
C3 C2 H4 118.038 C3 C2 H5 118.038
H4 C2 H5 115.011 H6 C3 H7 115.011

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