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Geometry for C5H12S (Propane, 2-methyl-2-(methylthio)-) 1A' C1

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InChI=1S/C5H12S/c1-5(2,3)6-4/h1-4H3 INChIKey=CJFVCTVYZFTORU-UHFFFAOYSA-N

HF/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 -0.7445 -1.0466 0.0000   -0.7961 -1.0079 0.0000
C2 0.0000 0.7127 0.0000   0.6842 0.1997 0.0000
C3 -1.2265 1.6421 0.0000   1.9199 -0.7174 0.0000
C4 0.7371 -2.1781 0.0000   -2.2974 0.0974 0.0000
H5 0.3390 -3.1818 0.0000   -3.1493 -0.5659 0.0000
H6 -0.8988 2.6772 0.0000   2.8218 -0.1128 0.0000
C7 0.8413 0.9388 1.2655   0.6656 1.0706 1.2655
C8 0.8413 0.9388 -1.2655   0.6656 1.0706 -1.2655
H9 1.3358 -2.0342 0.8853   -2.3269 0.7125 0.8853
H10 1.3358 -2.0342 -0.8853   -2.3269 0.7125 -0.8853
H11 0.2548 0.7629 -2.1585   0.6610 0.4583 -2.1585
H12 0.2548 0.7629 2.1585   0.6610 0.4583 2.1585
H13 1.1996 1.9643 1.2881   1.5496 1.7019 1.2881
H14 1.1996 1.9643 -1.2881   1.5496 1.7019 -1.2881
H15 1.7076 0.2887 1.2944   -0.2012 1.7201 1.2944
H16 1.7076 0.2887 -1.2944   -0.2012 1.7201 -1.2944
H17 -1.8407 1.4803 -0.8776   1.9367 -1.3523 -0.8776
H18 -1.8407 1.4803 0.8776   1.9367 -1.3523 0.8776
Atom - Atom Distances (Å)
  S1 C2 C3 C4 H5 H6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
S1 1.9104 2.7316 1.8643 2.3944 3.7270 2.8387 2.8387 2.4671 2.4671 2.9886 2.9886 3.8085 3.8085 3.0776 3.0776 2.8909 2.8909
C2 1.9104 1.5389 2.9833 3.9092 2.1603 1.5364 1.5364 3.1802 3.1802 2.1740 2.1740 2.1598 2.1598 2.1843 2.1843 2.1789 2.1789
C3 2.7316 1.5389 4.2953 5.0715 1.0858 2.5243 2.5243 4.5677 4.5677 2.7616 2.7616 2.7658 2.7658 3.4809 3.4809 1.0833 1.0833
C4 1.8643 2.9833 4.2953 1.0797 5.1235 3.3657 3.3657 1.0784 1.0784 3.6798 3.6798 4.3627 4.3627 2.9500 2.9500 4.5606 4.5606
H5 2.3944 3.9092 5.0715 1.0797 5.9883 4.3397 4.3397 1.7591 1.7591 4.4974 4.4974 5.3742 5.3742 3.9488 3.9488 5.2208 5.2208
H6 3.7270 2.1603 1.0858 5.1235 5.9883 2.7661 2.7661 5.2891 5.2891 3.1071 3.1071 2.5634 2.5634 3.7648 3.7648 1.7578 1.7578
C7 2.8387 1.5364 2.5243 3.3657 4.3397 2.7661 2.5310 3.0377 3.7026 3.4783 1.0827 1.0866 2.7751 1.0835 2.7796 3.4755 2.7635
C8 2.8387 1.5364 2.5243 3.3657 4.3397 2.7661 2.5310 3.7026 3.0377 1.0827 3.4783 2.7751 1.0866 2.7796 1.0835 2.7635 3.4755
H9 2.4671 3.1802 4.5677 1.0784 1.7591 5.2891 3.0377 3.7026 1.7706 4.2728 3.2578 4.0210 4.5530 2.3878 3.2070 5.0546 4.7373
H10 2.4671 3.1802 4.5677 1.0784 1.7591 5.2891 3.7026 3.0377 1.7706 3.2578 4.2728 4.5530 4.0210 3.2070 2.3878 4.7373 5.0546
H11 2.9886 2.1740 2.7616 3.6798 4.4974 3.1071 3.4783 1.0827 4.2728 3.2578 4.3169 3.7703 1.7589 3.7760 1.7556 2.5586 3.7581
H12 2.9886 2.1740 2.7616 3.6798 4.4974 3.1071 1.0827 3.4783 3.2578 4.2728 4.3169 1.7589 3.7703 1.7556 3.7760 3.7581 2.5586
H13 3.8085 2.1598 2.7658 4.3627 5.3742 2.5634 1.0866 2.7751 4.0210 4.5530 3.7703 1.7589 2.5762 1.7509 3.1201 3.7640 3.1059
H14 3.8085 2.1598 2.7658 4.3627 5.3742 2.5634 2.7751 1.0866 4.5530 4.0210 1.7589 3.7703 2.5762 3.1201 1.7509 3.1059 3.7640
H15 3.0776 2.1843 3.4809 2.9500 3.9488 3.7648 1.0835 2.7796 2.3878 3.2070 3.7760 1.7556 1.7509 3.1201 2.5888 4.3276 3.7662
H16 3.0776 2.1843 3.4809 2.9500 3.9488 3.7648 2.7796 1.0835 3.2070 2.3878 1.7556 3.7760 3.1201 1.7509 2.5888 3.7662 4.3276
H17 2.8909 2.1789 1.0833 4.5606 5.2208 1.7578 3.4755 2.7635 5.0546 4.7373 2.5586 3.7581 3.7640 3.1059 4.3276 3.7662 1.7551
H18 2.8909 2.1789 1.0833 4.5606 5.2208 1.7578 2.7635 3.4755 4.7373 5.0546 3.7581 2.5586 3.1059 3.7640 3.7662 4.3276 1.7551
Maximum atom distance is 5.9883Å between atoms H5 and H6.
picture of Propane, 2-methyl-2-(methylthio)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 C3 104.214 S1 C2 C7 110.422
S1 C2 C8 110.422 C2 S1 C4 104.432
C3 C2 C7 110.338 C3 C2 C8 110.338
C7 C2 C8 110.917
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H5 105.734 S1 C4 H9 111.113
S1 C4 H10 111.113 C2 C3 H6 109.582
C2 C3 H17 111.205 C2 C3 H18 111.205
C2 C7 H12 111.029 C2 C7 H13 109.671
C2 C7 H15 111.808 C2 C8 H11 111.029
C2 C8 H14 109.671 C2 C8 H16 111.808
H5 C4 H9 109.196 H5 C4 H10 109.196
H6 C3 H17 108.270 H6 C3 H18 108.270
H9 C4 H10 110.357 H11 C8 H14 108.351
H11 C8 H16 108.280 H12 C7 H13 108.351
H12 C7 H15 108.280 H13 C7 H15 107.577
H14 C8 H16 107.577 H17 C3 H18 108.213

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