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Geometry for C5H12S (1-Propanethiol, 2,2-dimethyl-) 1A' C1

1910171554
InChI=1S/C5H12S/c1-5(2,3)4-6/h6H,4H2,1-3H3 INChIKey=LSUXMVNABVPWMF-UHFFFAOYSA-N

MP2/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8118 0.0000   0.8097 -0.0579 0.0000
C2 -0.9395 2.0654 0.0000   1.9931 -1.0845 0.0000
H3 -0.3344 2.9915 0.0000   2.9600 -0.5470 0.0000
S4 0.0859 -2.0768 0.0000   -2.0653 0.2338 0.0000
H5 -1.0022 -2.9140 0.0000   -2.9780 -0.7917 0.0000
C6 -0.9249 -0.4463 0.0000   -0.5111 -0.8907 0.0000
C7 0.8949 0.8452 1.2805   0.9069 0.8323 1.2805
C8 0.8949 0.8452 -1.2805   0.9069 0.8323 -1.2805
H9 -1.5590 -0.4405 0.9046   -0.5506 -1.5236 0.9046
H10 -1.5590 -0.4405 -0.9046   -0.5506 -1.5236 -0.9046
H11 1.4725 1.7885 1.3116   1.8890 1.3411 1.3116
H12 1.4725 1.7885 -1.3116   1.8890 1.3411 -1.3116
H13 1.6066 0.0009 1.2965   0.1155 1.6024 1.2965
H14 1.6066 0.0009 -1.2965   0.1155 1.6024 -1.2965
H15 0.2712 0.7885 2.1933   0.8058 0.2143 2.1933
H16 0.2712 0.7885 -2.1933   0.8058 0.2143 -2.1933
H17 -1.5864 2.0740 -0.8982   1.9556 -1.7303 -0.8982
H18 -1.5864 2.0740 0.8982   1.9556 -1.7303 0.8982
Atom - Atom Distances (Å)
  C1 C2 H3 S4 H5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5665 2.2052 2.8898 3.8582 1.5615 1.5626 1.5626 2.1948 2.1948 2.2005 2.2005 2.2180 2.2180 2.2101 2.2101 2.2173 2.2173
C2 1.5665 1.1062 4.2672 4.9797 2.5117 2.5482 2.5482 2.7352 2.7352 2.7594 2.7594 3.5250 3.5250 2.8119 2.8119 1.1070 1.1070
H3 2.2052 1.1062 5.0856 5.9430 3.4881 2.7852 2.7852 3.7545 3.7545 2.5362 2.5362 3.7937 3.7937 3.1671 3.1671 1.7933 1.7933
S4 2.8898 4.2672 5.0856 1.3729 1.9184 3.2912 3.2912 2.4903 2.4903 4.3108 4.3108 2.8827 2.8827 3.6131 3.6131 4.5642 4.5642
H5 3.8582 4.9797 5.9430 1.3729 2.4689 4.4011 4.4011 2.6919 2.6919 5.4733 5.4733 4.1210 4.1210 4.4878 4.4878 5.1018 5.1018
C6 1.5615 2.5117 3.4881 1.9184 2.4689 2.5728 2.5728 1.1047 1.1047 3.5301 3.5301 2.8791 2.8791 2.7867 2.7867 2.7561 2.7561
C7 1.5626 2.5482 2.7852 3.2912 4.4011 2.5728 2.5610 2.7957 3.5284 1.1065 2.8182 1.1044 2.8036 1.1070 3.5298 3.5233 2.7951
C8 1.5626 2.5482 2.7852 3.2912 4.4011 2.5728 2.5610 3.5284 2.7957 2.8182 1.1065 2.8036 1.1044 3.5298 1.1070 2.7951 3.5233
H9 2.1948 2.7352 3.7545 2.4903 2.6919 1.1047 2.7957 3.5284 1.8092 3.7847 4.3669 3.2201 3.8808 2.5536 3.8022 3.0941 2.5147
H10 2.1948 2.7352 3.7545 2.4903 2.6919 1.1047 3.5284 2.7957 1.8092 4.3669 3.7847 3.8808 3.2201 3.8022 2.5536 2.5147 3.0941
H11 2.2005 2.7594 2.5362 4.3108 5.4733 3.5301 1.1065 2.8182 3.7847 4.3669 2.6232 1.7927 3.1648 1.7946 3.8376 3.7844 3.0998
H12 2.2005 2.7594 2.5362 4.3108 5.4733 3.5301 2.8182 1.1065 4.3669 3.7847 2.6232 3.1648 1.7927 3.8376 1.7946 3.0998 3.7844
H13 2.2180 3.5250 3.7937 2.8827 4.1210 2.8791 1.1044 2.8036 3.2201 3.8808 1.7927 3.1648 2.5930 1.7910 3.8187 4.3943 3.8277
H14 2.2180 3.5250 3.7937 2.8827 4.1210 2.8791 2.8036 1.1044 3.8808 3.2201 3.1648 1.7927 2.5930 3.8187 1.7910 3.8277 4.3943
H15 2.2101 2.8119 3.1671 3.6131 4.4878 2.7867 1.1070 3.5298 2.5536 3.8022 1.7946 3.8376 1.7910 3.8187 4.3866 3.8289 2.6039
H16 2.2101 2.8119 3.1671 3.6131 4.4878 2.7867 3.5298 1.1070 3.8022 2.5536 3.8376 1.7946 3.8187 1.7910 4.3866 2.6039 3.8289
H17 2.2173 1.1070 1.7933 4.5642 5.1018 2.7561 3.5233 2.7951 3.0941 2.5147 3.7844 3.0998 4.3943 3.8277 3.8289 2.6039 1.7965
H18 2.2173 1.1070 1.7933 4.5642 5.1018 2.7561 2.7951 3.5233 2.5147 3.0941 3.0998 3.7844 3.8277 4.3943 2.6039 3.8289 1.7965
Maximum atom distance is 5.9430Å between atoms H3 and H5.
picture of 1-Propanethiol, 2,2-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 S4 111.883 C2 C1 C6 106.829
C2 C1 C7 109.048 C2 C1 C8 109.048
C6 C1 C7 110.882 C6 C1 C8 110.882
C7 C1 C8 110.065
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H3 109.991 C1 C2 H17 110.898
C1 C2 H18 110.898 C1 C6 H9 109.618
C1 C6 H10 109.618 C1 C7 H11 109.890
C1 C7 H13 111.383 C1 C7 H15 110.607
C1 C8 H12 109.890 C1 C8 H14 111.383
C1 C8 H16 110.607 H3 C2 H17 108.246
H3 C2 H18 108.246 S4 C6 H9 107.873
S4 C6 H10 107.873 H5 S4 C6 95.780
H9 C6 H10 109.938 H11 C7 H13 108.360
H11 C7 H15 108.337 H12 C8 H14 108.360
H12 C8 H16 108.337 H13 C7 H15 108.176
H14 C8 H16 108.176 H17 C2 H18 108.474

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