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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

TPSSh/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.7847 -0.2882 -0.1798   1.8010 -0.1796 -0.1573
C2 -0.5136 0.1589 0.5022   0.4971 0.1964 0.5055
C3 0.3957 1.1413 -0.1472   -0.4635 1.1128 -0.1658
S4 1.0836 -0.5321 -0.0559   -1.0480 -0.5986 -0.0606
H5 -1.6506 -0.3754 -1.2623   1.6848 -0.2880 -1.2399
H6 -2.1274 -1.2577 0.1969   2.1984 -1.1215 0.2353
H7 -2.5801 0.4440 0.0104   2.5476 0.6026 0.0320
H8 -0.5951 0.2282 1.5854   0.5620 0.2835 1.5885
H9 0.1392 1.5023 -1.1418   -0.2185 1.4770 -1.1622
H10 0.8929 1.8996 0.4550   -1.0133 1.8462 0.4214
Atom - Atom Distances (Å)
  C1 C2 C3 S4 H5 H6 H7 H8 H9 H10
C1 1.5102 2.6074 2.8813 1.0942 1.0951 1.0977 2.1903 2.7986 3.5155
C2 1.5102 1.4878 1.8275 2.1660 2.1689 2.1433 1.0885 2.2211 2.2384
C3 2.6074 1.4878 1.8115 2.7805 3.4985 3.0604 2.1948 1.0888 1.0886
S4 2.8813 1.8275 1.8115 2.9925 3.3016 3.7921 2.4678 2.4919 2.4921
H5 1.0942 2.1660 2.7805 2.9925 1.7706 1.7763 3.0964 2.5968 3.8203
H6 1.0951 2.1689 3.4985 3.3016 1.7706 1.7708 2.5462 3.8140 4.3769
H7 1.0977 2.1433 3.0604 3.7921 1.7763 1.7708 2.5431 3.1372 3.7919
H8 2.1903 1.0885 2.1948 2.4678 3.0964 2.5462 2.5431 3.0984 2.5071
H9 2.7986 2.2211 1.0888 2.4919 2.5968 3.8140 3.1372 3.0984 1.8100
H10 3.5155 2.2384 1.0886 2.4921 3.8203 4.3769 3.7919 2.5071 1.8100
Maximum atom distance is 4.3769Å 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 120.849 C1 C2 S4 119.060
C2 C3 S4 66.432 C2 S4 C3 48.261
C3 C2 S4 65.307
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 113.902 C2 C1 H5 111.543
C2 C1 H6 111.723 C2 C1 H7 109.522
C2 C3 H9 118.273 C2 C3 H10 119.848
C3 C2 H8 115.985 S4 C2 H8 113.169
S4 C3 H9 116.214 S4 C3 H10 116.246
H5 C1 H6 107.940 H5 C1 H7 108.264
H6 C1 H7 107.709 H9 C3 H10 112.458

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