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Geometry for C4H5NS (4-Methylthiazole) 1A C1

1910171554
InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3 INChIKey=QMHIMXFNBOYPND-UHFFFAOYSA-N

MP2/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.5359 2.0961 -0.0000   1.6172 -2.0341 -0.0001
C2 -0.9821 -0.0586 -0.0001   -0.9836 0.0200 -0.0001
C3 0.8874 1.2338 0.0000   0.9353 -1.1979 -0.0000
H4 -2.9083 0.2834 0.8886   -2.8949 -0.3976 0.8887
H5 -2.7686 -1.2542 -0.0019   -2.8158 1.1443 -0.0019
H6 -2.9086 0.2869 -0.8864   -2.8951 -0.4011 -0.8864
C7 -2.4857 -0.1968 0.0001   -2.4915 0.0989 0.0001
S8 1.6355 -0.4660 0.0001   1.6159 0.5300 0.0000
N9 -0.4224 1.2535 -0.0001   -0.3728 -1.2691 -0.0001
H10 -0.2702 -2.1372 -0.0002   -0.3540 2.1249 -0.0001
C11 -0.0681 -1.0771 -0.0001   -0.1104 1.0736 -0.0001
Atom - Atom Distances (Å)
  H1 C2 C3 H4 H5 H6 C7 S8 N9 H10 C11
H1 3.3141 1.0789 4.8813 5.4547 4.8798 4.6293 2.5641 2.1319 4.6025 3.5556
C2 3.3141 2.2728 2.1488 2.1497 2.1486 1.5099 2.6491 1.4265 2.1971 1.3685
C3 1.0789 2.2728 4.0126 4.4223 4.0115 3.6639 1.8571 1.3100 3.5643 2.5007
H4 4.8813 2.1488 4.0126 1.7824 1.7751 1.0949 4.6901 2.8126 3.6891 3.2723
H5 5.4547 2.1497 4.4223 1.7824 1.7824 1.0946 4.4740 3.4341 2.6499 2.7063
H6 4.8798 2.1486 4.0115 1.7751 1.7824 1.0949 4.6905 2.8109 3.6909 3.2733
C7 4.6293 1.5099 3.6639 1.0949 1.0946 1.0949 4.1299 2.5220 2.9451 2.5729
S8 2.5641 2.6491 1.8571 4.6901 4.4740 4.6905 4.1299 2.6817 2.5346 1.8098
N9 2.1319 1.4265 1.3100 2.8126 3.4341 2.8109 2.5220 2.6817 3.3941 2.3574
H10 4.6025 2.1971 3.5643 3.6891 2.6499 3.6909 2.9451 2.5346 3.3941 1.0792
C11 3.5556 1.3685 2.5007 3.2723 2.7063 3.2733 2.5729 1.8098 2.3574 1.0792
Maximum atom distance is 5.4547Å between atoms H1 and H5.
picture of 4-Methylthiazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 N9 C3 112.239 C2 C11 S8 112.172
C3 S8 C11 85.981 C7 C2 N9 118.352
C7 C2 C11 126.654 S8 C3 N9 114.613
N9 C2 C11 114.993
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C3 S8 119.303 H1 C3 N9 126.084
C2 C7 H4 110.143 C2 C7 H5 110.233
C2 C7 H6 110.129 C2 C11 H10 127.299
H4 C7 H5 108.991 H4 C7 H6 108.311
H5 C7 H6 108.993 S8 C11 H10 120.528

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