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Geometry for C3H6S (Thiirane, methyl-) 1A C1

1910171554
InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3 INChIKey=MBNVSWHUJDDZRH-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 -1.7869 -0.3043 -0.1794   1.8042 -0.1952 -0.1568
C2 -0.5217 0.1634 0.5053   0.5049 0.2009 0.5089
C3 0.3743 1.1558 -0.1529   -0.4431 1.1288 -0.1703
S4 1.0980 -0.5294 -0.0549   -1.0625 -0.5969 -0.0604
H5 -1.6418 -0.3695 -1.2704   1.6757 -0.2812 -1.2485
H6 -2.0947 -1.2984 0.1852   2.1686 -1.1643 0.2225
H7 -2.6119 0.4039 0.0249   2.5816 0.5649 0.0479
H8 -0.5886 0.2364 1.5992   0.5547 0.2899 1.6025
H9 0.1094 1.4911 -1.1635   -0.1880 1.4687 -1.1818
H10 0.8654 1.9172 0.4645   -0.9873 1.8650 0.4330
Atom - Atom Distances (Å)
  C1 C2 C3 S4 H5 H6 H7 H8 H9 H10
C1 1.5127 2.6083 2.8963 1.1026 1.1027 1.1063 2.2117 2.7907 3.5191
C2 1.5127 1.4903 1.8486 2.1660 2.1711 2.1581 1.0984 2.2240 2.2364
C3 2.6083 1.4903 1.8367 2.7641 3.4976 3.0845 2.2005 1.0972 1.0964
S4 2.8963 1.8486 1.8367 3.0016 3.2927 3.8263 2.4834 2.5078 2.5120
H5 1.1026 2.1660 2.7641 3.0016 1.7851 1.7936 3.1163 2.5574 3.8112
H6 1.1027 2.1711 3.4976 3.2927 1.7851 1.7864 2.5736 3.8024 4.3795
H7 1.1063 2.1581 3.0845 3.8263 1.7936 1.7864 2.5691 3.1622 3.8177
H8 2.2117 1.0984 2.2005 2.4834 3.1163 2.5736 2.5691 3.1135 2.4953
H9 2.7907 2.2240 1.0972 2.5078 2.5574 3.8024 3.1622 3.1135 1.8448
H10 3.5191 2.2364 1.0964 2.5120 3.8112 4.3795 3.8177 2.4953 1.8448
Maximum atom distance is 4.3795Å between atoms H6 and H10.
picture of Thiirane, methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.586 C1 C2 S4 118.673
C2 C3 S4 66.565 C2 S4 C3 47.705
C3 C2 S4 65.730
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 114.861 C2 C1 H5 110.862
C2 C1 H6 111.257 C2 C1 H7 110.015
C2 C3 H9 117.720 C2 C3 H10 118.885
C3 C2 H8 115.606 S4 C2 H8 112.338
S4 C3 H9 115.130 S4 C3 H10 115.508
H5 C1 H6 108.093 H5 C1 H7 108.582
H6 C1 H7 107.934 H9 C3 H10 114.493

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