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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

B3LYP/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1891 -0.0893 -0.0192   1.1907 -0.0659 -0.0103
C2 -0.5207 1.2735 -0.2474   0.4971 1.2816 -0.2541
H3 -1.1275 2.0619 0.2047   1.0850 2.0854 0.1958
H4 -0.4808 1.4376 -1.3333   0.4617 1.4362 -1.3415
C5 0.9061 1.2037 0.3142   -0.9320 1.1879 0.2982
H6 0.9099 1.3359 1.3997   -0.9460 1.3287 1.3826
H7 1.5724 1.9379 -0.1411   -1.6094 1.9051 -0.1676
C8 -0.1327 -1.2189 0.1045   0.1560 -1.2152 0.1152
S9 1.5301 -0.4890 -0.1189   -1.5193 -0.5202 -0.1255
H10 -0.3253 -1.9769 -0.6601   0.3690 -1.9753 -0.6418
O11 -2.3964 -0.2869 0.0541   2.4011 -0.2389 0.0729
H12 -0.2418 -1.6899 1.0880   0.2675 -1.6760 1.1032
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 H6 H7 C8 S9 H10 O11 H12
C1 1.5350 2.1637 2.1354 2.4846 2.9070 3.4279 1.5515 2.7502 2.1725 1.2255 2.1645
C2 1.5350 1.0928 1.0990 1.5349 2.1825 2.1986 2.5469 2.7071 3.2823 2.4585 3.2623
H3 2.1637 1.0928 1.7814 2.2100 2.4710 2.7248 3.4298 3.6979 4.2075 2.6739 3.9548
H4 2.1354 1.0990 1.7814 2.1663 3.0682 2.4264 3.0406 3.0381 3.4837 2.9271 3.9624
C5 2.4846 1.5349 2.2100 2.1663 1.0935 1.0910 2.6443 1.8553 3.5471 3.6326 3.2076
H6 2.9070 2.1825 2.4710 3.0682 1.0935 1.7820 3.0482 2.4538 4.0918 3.9212 3.2525
H7 3.4279 2.1986 2.7248 2.4264 1.0910 1.7820 3.5963 2.4274 4.3814 4.5540 4.2382
C8 1.5515 2.5469 3.4298 3.0406 2.6443 3.0482 3.5963 1.8296 1.0937 2.4486 1.0958
S9 2.7502 2.7071 3.6979 3.0381 1.8553 2.4538 2.4274 1.8296 2.4391 3.9355 2.4573
H10 2.1725 3.2823 4.2075 3.4837 3.5471 4.0918 4.3814 1.0937 2.4391 2.7668 1.7734
O11 1.2255 2.4585 2.6739 2.9271 3.6326 3.9212 4.5540 2.4486 3.9355 2.7668 2.7712
H12 2.1645 3.2623 3.9548 3.9624 3.2076 3.2525 4.2382 1.0958 2.4573 1.7734 2.7712
Maximum atom distance is 4.5540Å 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 108.061 C1 C8 S9 108.579
C2 C1 C8 111.207 C2 C1 O11 125.521
C2 C5 S9 105.586 C5 S9 C8 91.709
C8 C1 O11 123.271
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H3 109.709 C1 C2 H4 107.171
C1 C8 H10 109.201 C1 C8 H12 108.461
C2 C5 H6 111.155 C2 C5 H7 112.606
H3 C2 H4 108.735 H3 C2 C5 113.430
H4 C2 C5 109.550 H6 C5 H7 109.318
H6 C5 S9 109.933 H7 C5 S9 108.129
S9 C8 H10 110.560 S9 C8 H12 111.808
H10 C8 H12 108.181

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