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

1910171554
InChI=1S/C5H12S/c1-5(2,3)6-4/h1-4H3 INChIKey=CJFVCTVYZFTORU-UHFFFAOYSA-N

G3B3
This model chemistry uses a geometry from B3LYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 -0.7398 -1.0309 0.0000   -1.1076 -0.6191 0.0000
C2 0.0000 0.6876 0.0000   0.6833 -0.0773 0.0000
C3 -1.2209 1.6221 0.0000   1.4745 -1.3956 0.0000
C4 0.7186 -2.1320 0.0000   -2.0377 0.9538 0.0000
H5 0.3227 -3.1514 0.0000   -3.0951 0.6751 0.0000
H6 -0.8865 2.6670 0.0000   2.5504 -1.1809 0.0000
C7 0.8404 0.9206 1.2636   1.0093 0.7316 1.2636
C8 0.8404 0.9206 -1.2636   1.0093 0.7316 -1.2636
H9 1.3338 -2.0013 0.8948   -1.8386 1.5504 0.8948
H10 1.3338 -2.0013 -0.8948   -1.8386 1.5504 -0.8948
H11 0.2450 0.7621 -2.1682   0.7848 0.1577 -2.1682
H12 0.2450 0.7621 2.1682   0.7848 0.1577 2.1682
H13 1.2185 1.9518 1.2768   2.0764 0.9913 1.2768
H14 1.2185 1.9518 -1.2768   2.0764 0.9913 -1.2768
H15 1.7096 0.2552 1.3049   0.4458 1.6700 1.3049
H16 1.7096 0.2552 -1.3049   0.4458 1.6700 -1.3049
H17 -1.8426 1.4647 -0.8879   1.2482 -1.9957 -0.8879
H18 -1.8426 1.4647 0.8879   1.2482 -1.9957 0.8879
Atom - Atom Distances (Å)
  S1 C2 C3 C4 H5 H6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
S1 1.8710 2.6963 1.8274 2.3718 3.7008 2.8111 2.8111 2.4580 2.4580 2.9809 2.9809 3.7897 3.7897 3.0588 3.0588 2.8693 2.8693
C2 1.8710 1.5375 2.9098 3.8526 2.1688 1.5354 1.5354 3.1321 3.1321 2.1833 2.1833 2.1710 2.1710 2.1938 2.1938 2.1880 2.1880
C3 2.6963 1.5375 4.2256 5.0169 1.0970 2.5175 2.5175 4.5229 4.5229 2.7549 2.7549 2.7730 2.7730 3.4870 3.4870 1.0953 1.0953
C4 1.8274 2.9098 4.2256 1.0936 5.0603 3.3061 3.3061 1.0937 1.0937 3.6471 3.6471 4.3079 4.3079 2.8955 2.8955 4.5039 4.5039
H5 2.3718 3.8526 5.0169 1.0936 5.9427 4.2950 4.2950 1.7736 1.7736 4.4747 4.4747 5.3362 5.3362 3.9027 3.9027 5.1755 5.1755
H6 3.7008 2.1688 1.0970 5.0603 5.9427 2.7620 2.7620 5.2463 5.2463 3.1000 3.1000 2.5638 2.5638 3.7762 3.7762 1.7742 1.7742
C7 2.8111 1.5354 2.5175 3.3061 4.2950 2.7620 2.5272 2.9862 3.6661 3.4867 1.0946 1.0983 2.7677 1.0954 2.7921 3.4819 2.7633
C8 2.8111 1.5354 2.5175 3.3061 4.2950 2.7620 2.5272 3.6661 2.9862 1.0946 3.4867 2.7677 1.0983 2.7921 1.0954 2.7633 3.4819
H9 2.4580 3.1321 4.5229 1.0937 1.7736 5.2463 2.9862 3.6661 1.7895 4.2666 3.2317 3.9732 4.5118 2.3241 3.1736 5.0280 4.7014
H10 2.4580 3.1321 4.5229 1.0937 1.7736 5.2463 3.6661 2.9862 1.7895 3.2317 4.2666 4.5118 3.9732 3.1736 2.3241 4.7014 5.0280
H11 2.9809 2.1833 2.7549 3.6471 4.4747 3.1000 3.4867 1.0946 4.2666 3.2317 4.3365 3.7725 1.7770 3.8033 1.7741 2.5478 3.7672
H12 2.9809 2.1833 2.7549 3.6471 4.4747 3.1000 1.0946 3.4867 3.2317 4.2666 4.3365 1.7770 3.7725 1.7741 3.8033 3.7672 2.5478
H13 3.7897 2.1710 2.7730 4.3079 5.3362 2.5638 1.0983 2.7677 3.9732 4.5118 3.7725 1.7770 2.5536 1.7665 3.1281 3.7807 3.1240
H14 3.7897 2.1710 2.7730 4.3079 5.3362 2.5638 2.7677 1.0983 4.5118 3.9732 1.7770 3.7725 2.5536 3.1281 1.7665 3.1240 3.7807
H15 3.0588 2.1938 3.4870 2.8955 3.9027 3.7762 1.0954 2.7921 2.3241 3.1736 3.8033 1.7741 1.7665 3.1281 2.6098 4.3462 3.7756
H16 3.0588 2.1938 3.4870 2.8955 3.9027 3.7762 2.7921 1.0954 3.1736 2.3241 1.7741 3.8033 3.1281 1.7665 2.6098 3.7756 4.3462
H17 2.8693 2.1880 1.0953 4.5039 5.1755 1.7742 3.4819 2.7633 5.0280 4.7014 2.5478 3.7672 3.7807 3.1240 4.3462 3.7756 1.7757
H18 2.8693 2.1880 1.0953 4.5039 5.1755 1.7742 2.7633 3.4819 4.7014 5.0280 3.7672 2.5478 3.1240 3.7807 3.7756 4.3462 1.7757
Maximum atom distance is 5.9427Å 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 104.124 S1 C2 C7 110.846
S1 C2 C8 110.846 C2 S1 C4 103.756
C3 C2 C7 110.035 C3 C2 C8 110.035
C7 C2 C8 110.768
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H5 105.840 S1 C4 H9 112.167
S1 C4 H10 112.167 C2 C3 H6 109.696
C2 C3 H17 111.310 C2 C3 H18 111.310
C2 C7 H12 111.130 C2 C7 H13 109.916
C2 C7 H15 111.895 C2 C8 H11 111.130
C2 C8 H14 109.916 C2 C8 H16 111.895
H5 C4 H9 108.341 H5 C4 H10 108.341
H6 C3 H17 108.054 H6 C3 H18 108.054
H9 C4 H10 109.774 H11 C8 H14 108.258
H11 C8 H16 108.215 H12 C7 H13 108.258
H12 C7 H15 108.215 H13 C7 H15 107.279
H14 C8 H16 107.279 H17 C3 H18 108.301

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