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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

B3LYP/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.5570 2.0220 -0.0005   1.6343 -1.9601 -0.0005
C2 -0.9494 -0.0391 -0.0000   -0.9502 0.0022 -0.0000
C3 0.9075 1.1601 -0.0005   0.9518 -1.1240 -0.0005
H4 -2.8646 0.3158 0.8792   -2.8501 -0.4267 0.8792
H5 -2.7433 -1.2152 -0.0006   -2.7884 1.1078 -0.0006
H6 -2.8649 0.3173 -0.8778   -2.8505 -0.4282 -0.8778
C7 -2.4383 -0.1702 0.0002   -2.4431 0.0754 0.0002
S8 1.5651 -0.4495 0.0003   1.5465 0.5099 0.0003
N9 -0.3848 1.2204 0.0001   -0.3371 -1.2344 0.0001
H10 -0.2454 -2.1208 -0.0010   -0.3276 2.1097 -0.0010
C11 -0.0509 -1.0625 -0.0006   -0.0921 1.0597 -0.0006
Atom - Atom Distances (Å)
  H1 C2 C3 H4 H5 H6 C7 S8 N9 H10 C11
H1 3.2450 1.0792 4.8203 5.3826 4.8197 4.5572 2.4715 2.1007 4.5180 3.4785
C2 3.2450 2.2105 2.1371 2.1451 2.1370 1.4947 2.5477 1.3803 2.1975 1.3618
C3 1.0792 2.2105 3.9642 4.3556 3.9637 3.6006 1.7387 1.2937 3.4776 2.4205
H4 4.8203 2.1371 3.9642 1.7699 1.7570 1.0911 4.5804 2.7822 3.6840 3.2543
H5 5.3826 2.1451 4.3556 1.7699 1.7700 1.0886 4.3759 3.3904 2.6570 2.6967
H6 4.8197 2.1370 3.9637 1.7570 1.7700 1.0911 4.5808 2.7816 3.6844 3.2545
C7 4.5572 1.4947 3.6006 1.0911 1.0886 1.0911 4.0131 2.4800 2.9349 2.5487
S8 2.4715 2.5477 1.7387 4.5804 4.3759 4.5808 4.0131 2.5672 2.4640 1.7284
N9 2.1007 1.3803 1.2937 2.7822 3.3904 2.7816 2.4800 2.5672 3.3442 2.3072
H10 4.5180 2.1975 3.4776 3.6840 2.6570 3.6844 2.9349 2.4640 3.3442 1.0761
C11 3.4785 1.3618 2.4205 3.2543 2.6967 3.2545 2.5487 1.7284 2.3072 1.0761
Maximum atom distance is 5.3826Å 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 111.473 C2 C11 S8 110.506
C3 S8 C11 88.552 C7 C2 N9 119.174
C7 C2 C11 126.250 S8 C3 N9 114.892
N9 C2 C11 114.576
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C3 S8 120.780 H1 C3 N9 124.328
C2 C7 H4 110.502 C2 C7 H5 111.301
C2 C7 H6 110.500 C2 C11 H10 128.307
H4 C7 H5 108.583 H4 C7 H6 107.250
H5 C7 H6 108.585 S8 C11 H10 121.187

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