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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

mPW1PW91/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.0840 0.3674 0.2859   -2.1004 0.2938 0.2486
S2 0.7597 -0.7176 -0.3099   -0.7271 -0.7549 -0.2994
C3 -0.7246 0.1268 0.3659   0.7140 0.1649 0.3716
C4 -0.9529 1.4951 -0.2589   0.8981 1.5233 -0.2885
C5 -1.9101 -0.8053 0.1516   1.9374 -0.7259 0.1988
H6 3.0290 -0.1263 0.0346   -3.0220 -0.2431 -0.0009
H7 2.0635 1.3487 -0.2015   -2.1109 1.2613 -0.2660
H8 2.0306 0.4871 1.3751   -2.0669 0.4455 1.3345
H9 -0.5507 0.2405 1.4460   0.5208 0.3015 1.4456
H10 -0.1005 2.1650 -0.0979   0.0183 2.1638 -0.1574
H11 -1.7527 -1.7717 0.6444   1.8105 -1.6837 0.7165
H12 -1.1175 1.4031 -1.3398   1.0812 1.4080 -1.3642
H13 -1.8371 1.9719 0.1877   1.7569 2.0463 0.1559
H14 -2.8224 -0.3522 0.5611   2.8257 -0.2265 0.6072
H15 -2.0757 -0.9875 -0.9185   2.1249 -0.9310 -0.8635
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8128 2.8200 3.2850 4.1649 1.0954 1.0958 1.0970 2.8816 2.8549 4.4073 3.7370 4.2378 4.9665 4.5376
S2 1.8128 1.8365 2.7985 2.7108 2.3702 2.4457 2.4302 2.3913 3.0157 2.8869 3.0136 3.7715 3.7045 2.9125
C3 2.8200 1.8365 1.5214 1.5232 3.7767 3.0966 2.9562 1.0998 2.1815 2.1768 2.1663 2.1619 2.1606 2.1719
C4 3.2850 2.7985 1.5214 2.5252 4.3093 3.0205 3.5478 2.1546 1.0961 3.4824 1.0972 1.0994 2.7532 2.8034
C5 4.1649 2.7108 1.5232 2.5252 4.9869 4.5337 4.3239 2.1487 3.4871 1.0961 2.7802 2.7784 1.0978 1.0981
H6 1.0954 2.3702 3.7767 4.3093 4.9869 1.7786 1.7804 3.8653 3.8809 5.0935 4.6283 5.3014 5.8793 5.2639
H7 1.0958 2.4457 3.0966 3.0205 4.5337 1.7786 1.7970 3.2828 2.3152 5.0016 3.3790 3.9692 5.2294 4.8068
H8 1.0970 2.4302 2.9562 3.5478 4.3239 1.7804 1.7970 2.5940 3.0865 4.4665 4.2568 4.3097 4.9918 4.9292
H9 2.8816 2.3913 1.0998 2.1546 2.1487 3.8653 3.2828 2.5940 2.5080 2.4771 3.0714 2.4972 2.5089 3.0699
H10 2.8549 3.0157 2.1815 1.0961 3.4871 3.8809 2.3152 3.0865 2.5080 4.3334 1.7769 1.7705 3.7656 3.8097
H11 4.4073 2.8869 2.1768 3.4824 1.0961 5.0935 5.0016 4.4665 2.4771 4.3334 3.7973 3.7723 1.7793 1.7782
H12 3.7370 3.0136 2.1663 1.0972 2.7802 4.6283 3.3790 4.2568 3.0714 1.7769 3.7973 1.7818 3.0986 2.6097
H13 4.2378 3.7715 2.1619 1.0994 2.7784 5.3014 3.9692 4.3097 2.4972 1.7705 3.7723 1.7818 2.5518 3.1684
H14 4.9665 3.7045 2.1606 2.7532 1.0978 5.8793 5.2294 4.9918 2.5089 3.7656 1.7793 3.0986 2.5518 1.7750
H15 4.5376 2.9125 2.1719 2.8034 1.0981 5.2639 4.8068 4.9292 3.0699 3.8097 1.7782 2.6097 3.1684 1.7750
Maximum atom distance is 5.8793Å 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 101.201 S2 C3 C4 112.559
S2 C3 C5 107.211 C4 C3 C5 112.071
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 H6 106.559 S2 C1 H7 112.092
S2 C1 H8 110.859 S2 C3 H9 106.328
C3 C4 H10 111.881 C3 C4 H12 110.590
C3 C4 H13 110.117 C3 C5 H11 111.374
C3 C5 H14 109.982 C3 C5 H15 110.858
C4 C3 H9 109.514 C5 C3 H9 108.935
H6 C1 H7 108.525 H6 C1 H8 108.599
H7 C1 H8 110.061 H10 C4 H12 108.219
H10 C4 H13 107.498 H11 C5 H14 108.388
H11 C5 H15 108.271 H12 C4 H13 108.415
H14 C5 H15 107.859

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