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Geometry for CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-) 1A C1

1910171554
InChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3 INChIKey=ROSSIHMZZJOVOU-UHFFFAOYSA-N

B97D3/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.0953 0.3795 0.2948   -2.1124 0.3043 0.2573
S2 0.7690 -0.7267 -0.3162   -0.7355 -0.7646 -0.3062
C3 -0.7304 0.1287 0.3682   0.7197 0.1672 0.3740
C4 -0.9625 1.4985 -0.2670   0.9068 1.5276 -0.2952
C5 -1.9219 -0.8071 0.1601   1.9496 -0.7261 0.2067
H6 3.0440 -0.1102 0.0589   -3.0379 -0.2285 0.0227
H7 2.0706 1.3560 -0.1969   -2.1191 1.2676 -0.2603
H8 2.0232 0.5060 1.3800   -2.0605 0.4624 1.3395
H9 -0.5495 0.2468 1.4447   0.5192 0.3067 1.4444
H10 -0.1143 2.1719 -0.1092   0.0308 2.1710 -0.1666
H11 -1.7644 -1.7712 0.6540   1.8230 -1.6822 0.7245
H12 -1.1239 1.3983 -1.3462   1.0870 1.4051 -1.3691
H13 -1.8499 1.9728 0.1735   1.7688 2.0482 0.1436
H14 -2.8304 -0.3507 0.5710   2.8338 -0.2234 0.6167
H15 -2.0911 -0.9903 -0.9077   2.1406 -0.9309 -0.8535
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8319 2.8378 3.3042 4.1910 1.0933 1.0936 1.0949 2.8870 2.8737 4.4331 3.7542 4.2565 4.9872 4.5659
S2 1.8319 1.8569 2.8198 2.7339 2.3867 2.4589 2.4432 2.4055 3.0372 2.9069 3.0264 3.7928 3.7261 2.9324
C3 2.8378 1.8569 1.5276 1.5293 3.7946 3.1099 2.9578 1.0980 2.1868 2.1818 2.1693 2.1661 2.1635 2.1752
C4 3.3042 2.8198 1.5276 2.5335 4.3297 3.0373 3.5513 2.1604 1.0945 3.4903 1.0958 1.0984 2.7587 2.8068
C5 4.1910 2.7339 1.5293 2.5335 5.0156 4.5549 4.3332 2.1551 3.4949 1.0946 2.7874 2.7809 1.0966 1.0966
H6 1.0933 2.3867 3.7946 4.3297 5.0156 1.7784 1.7796 3.8679 3.9001 5.1219 4.6498 5.3200 5.9016 5.2988
H7 1.0936 2.4589 3.1099 3.0373 4.5549 1.7784 1.7920 3.2848 2.3339 5.0211 3.3952 3.9860 5.2462 4.8301
H8 1.0949 2.4432 2.9578 3.5513 4.3332 1.7796 1.7920 2.5865 3.0921 4.4787 4.2582 4.3137 4.9946 4.9396
H9 2.8870 2.4055 1.0980 2.1604 2.1551 3.8679 3.2848 2.5865 2.5119 2.4847 3.0733 2.5072 2.5146 3.0726
H10 2.8737 3.0372 2.1868 1.0945 3.4949 3.9001 2.3339 3.0921 2.5119 4.3421 1.7743 1.7698 3.7688 3.8138
H11 4.4331 2.9069 2.1818 3.4903 1.0946 5.1219 5.0211 4.4787 2.4847 4.3421 3.8022 3.7757 1.7780 1.7764
H12 3.7542 3.0264 2.1693 1.0958 2.7874 4.6498 3.3952 4.2582 3.0733 1.7743 3.8022 1.7795 3.1059 2.6140
H13 4.2565 3.7928 2.1661 1.0984 2.7809 5.3200 3.9860 4.3137 2.5072 1.7698 3.7757 1.7795 2.5530 3.1634
H14 4.9872 3.7261 2.1635 2.7587 1.0966 5.9016 5.2462 4.9946 2.5146 3.7688 1.7780 3.1059 2.5530 1.7727
H15 4.5659 2.9324 2.1752 2.8068 1.0966 5.2988 4.8301 4.9396 3.0726 3.8138 1.7764 2.6140 3.1634 1.7727
Maximum atom distance is 5.9016Å between atoms H6 and H14.
picture of Propane, 2-(methylthio)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 C3 100.578 S2 C3 C4 112.484
S2 C3 C5 107.282 C4 C3 C5 111.946
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 H6 106.611 S2 C1 H7 111.896
S2 C1 H8 110.648 S2 C3 H9 106.131
C3 C4 H10 111.962 C3 C4 H12 110.483
C3 C4 H13 110.073 C3 C5 H11 111.435
C3 C5 H14 109.864 C3 C5 H15 110.790
C4 C3 H9 109.649 C5 C3 H9 109.130
H6 C1 H7 108.814 H6 C1 H8 108.827
H7 C1 H8 109.931 H10 C4 H12 108.204
H10 C4 H13 107.613 H11 C5 H14 108.466
H11 C5 H15 108.326 H12 C4 H13 108.388
H14 C5 H15 107.856

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