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Geometry for C4H6S (Thiophene, 2,3-dihydro-) 1A C1

1910171554
InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2 INChIKey=OXBLVCZKDOZZOJ-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 -0.0746 -1.2704 0.1897   0.1121 -1.2675 0.1911
H2 -0.0565 -1.5693 1.2510   0.0955 -1.5662 1.2525
H3 0.1132 -2.1597 -0.4299   -0.0439 -2.1623 -0.4292
C4 -1.4067 -0.5636 -0.1601   1.4244 -0.5203 -0.1495
H5 -2.2283 -0.9606 0.4614   2.2532 -0.8916 0.4782
H6 -1.6849 -0.7469 -1.2176   1.7158 -0.6955 -1.2048
C7 0.1196 1.2867 0.0725   -0.1595 1.2825 0.0707
H8 0.5059 2.3061 0.1505   -0.5774 2.2896 0.1452
C9 -1.1750 0.9176 0.0567   1.1459 0.9532 0.0645
H10 -2.0050 1.6279 0.1208   1.9533 1.6886 0.1341
S11 1.2860 -0.0450 -0.0805   -1.2834 -0.0844 -0.0898
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 H6 C7 H8 C9 H10 S11
C1 1.1027 1.1000 1.5481 2.1928 2.2018 2.5672 3.6235 2.4528 3.4831 1.8509
H2 1.1027 1.7897 2.1967 2.3897 3.0695 3.0946 4.0676 2.9769 3.9110 2.4287
H3 1.1000 1.7897 2.2205 2.7776 2.4187 3.4828 4.5204 3.3713 4.3745 2.4432
C4 1.5481 2.1967 2.2205 1.1040 1.1087 2.4098 3.4625 1.5147 2.2890 2.7433
H5 2.1928 2.3897 2.7776 1.1040 1.7776 3.2732 4.2712 2.1910 2.6203 3.6718
H6 2.2018 3.0695 2.4187 1.1087 1.7776 3.0093 3.9990 2.1574 2.7447 3.2576
C7 2.5672 3.0946 3.4828 2.4098 3.2732 3.0093 1.0929 1.3463 2.1524 1.7768
H8 3.6235 4.0676 4.5204 3.4625 4.2712 3.9990 1.0929 2.1822 2.6010 2.4878
C9 2.4528 2.9769 3.3713 1.5147 2.1910 2.1574 1.3463 2.1822 1.0944 2.6461
H10 3.4831 3.9110 4.3745 2.2890 2.6203 2.7447 2.1524 2.6010 1.0944 3.6973
S11 1.8509 2.4287 2.4432 2.7433 3.6718 3.2576 1.7768 2.4878 2.6461 3.6973
Maximum atom distance is 4.5204Å between atoms H3 and H8.
picture of Thiophene, 2,3-dihydro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 C9 106.412 C1 S11 C7 90.064
C4 C1 S11 107.290 C4 C9 C7 114.635
C9 C7 S11 115.134
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H5 110.423 C1 C4 H6 110.852
H2 C1 H3 108.680 H2 C1 C4 110.812
H2 C1 S11 107.932 H3 C1 C4 112.879
H3 C1 S11 109.116 C4 C9 H10 121.807
H5 C4 H6 106.900 H5 C4 C9 112.637
H6 C4 C9 109.667 C7 C9 H10 123.414
H8 C7 C9 126.614 H8 C7 S11 118.242

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