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Geometry for C4H6OS (Dihydro-3-(2H)-thiophenone) 1A C1

1910171554
InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2 INChIKey=DSXFPRKPFJRPIB-UHFFFAOYSA-N

PBEPBEultrafine/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1864 -0.0840 -0.0107   1.1879 -0.0600 -0.0020
C2 -0.5164 1.2862 -0.1978   0.4916 1.2948 -0.2047
H3 -1.1099 2.0594 0.3161   1.0659 2.0839 0.3069
H4 -0.5372 1.5103 -1.2803   0.5153 1.5107 -1.2888
C5 0.9325 1.1951 0.2933   -0.9585 1.1782 0.2774
H6 0.9940 1.3493 1.3839   -1.0305 1.3399 1.3663
H7 1.5994 1.9201 -0.1960   -1.6365 1.8857 -0.2222
C8 -0.1444 -1.2137 0.1585   0.1678 -1.2092 0.1693
S9 1.5135 -0.5020 -0.1446   -1.5020 -0.5337 -0.1506
H10 -0.3578 -2.0251 -0.5541   0.4024 -2.0217 -0.5353
O11 -2.3849 -0.2821 0.0005   2.3900 -0.2337 0.0187
H12 -0.2366 -1.6267 1.1793   0.2613 -1.6122 1.1939
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 H6 H7 C8 S9 H10 O11 H12
C1 1.5367 2.1695 2.1390 2.4937 2.9586 3.4369 1.5462 2.7353 2.1794 1.2147 2.1675
C2 1.5367 1.1019 1.1057 1.5326 2.1879 2.2088 2.5524 2.7057 3.3342 2.4474 3.2342
H3 2.1695 1.1019 1.7827 2.2179 2.4639 2.7608 3.4161 3.6953 4.2433 2.6847 3.8853
H4 2.1390 1.1057 1.7827 2.1761 3.0770 2.4308 3.1055 3.0894 3.6136 2.8752 3.9976
C5 2.4937 1.5326 2.2179 2.1761 1.1032 1.0999 2.6419 1.8464 3.5710 3.6431 3.1803
H6 2.9586 2.1879 2.4639 3.0770 1.1032 1.7856 3.0604 2.4564 4.1194 3.9990 3.2270
H7 3.4369 2.2088 2.7608 2.4308 1.0999 1.7856 3.6038 2.4242 4.4185 4.5566 4.2240
C8 1.5462 2.5524 3.4161 3.1055 2.6419 3.0604 3.6038 1.8294 1.1008 2.4316 1.1050
S9 2.7353 2.7057 3.6953 3.0894 1.8464 2.4564 2.4242 1.8294 2.4472 3.9072 2.4658
H10 2.1794 3.3342 4.2433 3.6136 3.5710 4.1194 4.4185 1.1008 2.4472 2.7303 1.7827
O11 1.2147 2.4474 2.6847 2.8752 3.6431 3.9990 4.5566 2.4316 3.9072 2.7303 2.7951
H12 2.1675 3.2342 3.8853 3.9976 3.1803 3.2270 4.2240 1.1050 2.4658 1.7827 2.7951
Maximum atom distance is 4.5566Å between atoms H7 and O11.
picture of Dihydro-3-(2H)-thiophenone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 108.673 C1 C8 S9 107.965
C2 C1 C8 111.772 C2 C1 O11 125.215
C2 C5 S9 106.031 C5 S9 C8 91.897
C8 C1 O11 123.012
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H3 109.514 C1 C2 H4 106.961
C1 C8 H10 109.696 C1 C8 H12 108.540
C2 C5 H6 111.168 C2 C5 H7 113.050
H3 C2 H4 107.715 H3 C2 C5 113.677
H4 C2 C5 110.089 H6 C5 H7 108.286
H6 C5 S9 110.207 H7 C5 S9 108.035
S9 C8 H10 110.802 S9 C8 H12 111.969
H10 C8 H12 107.835

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