return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C5H12S (1-Propanethiol, 2,2-dimethyl-)

1910171554

PBEPBEultrafine/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7983 -0.0059 0.0000   -0.7981 -0.0175 0.0022
C2 2.0201 0.9388 -0.0024   -2.0337 0.8933 -0.1679
H3 2.9578 0.3555 -0.0013   -2.9628 0.3060 -0.0610
S4 -2.0405 -0.0772 0.0000   2.0415 -0.0459 0.0110
H5 -2.8603 1.0071 0.0006   2.8451 1.0328 -0.1841
C6 -0.4598 0.8944 -0.0017   0.4466 0.8862 -0.1627
C7 0.8419 -0.8854 1.2653   -0.8304 -0.6564 1.4047
C8 0.8411 -0.8910 -1.2614   -0.8263 -1.1151 -1.0799
H9 -0.4480 1.5415 0.8927   0.4241 1.6831 0.6010
H10 -0.4479 1.5383 -0.8984   0.4264 1.3586 -1.1604
H11 1.7713 -1.4815 1.2878   -1.7509 -1.2523 1.5351
H12 1.7705 -1.4872 -1.2819   -1.7468 -1.7189 -0.9918
H13 -0.0107 -1.5846 1.3058   0.0323 -1.3243 1.5688
H14 -0.0114 -1.5903 -1.2982   0.0365 -1.7971 -0.9919
H15 0.8125 -0.2674 2.1805   -0.8112 0.1161 2.1943
H16 0.8111 -0.2771 -2.1793   -0.8042 -0.6755 -2.0931
H17 2.0271 1.5861 -0.8976   -2.0491 1.3694 -1.1648
H18 2.0275 1.5899 0.8902   -2.0518 1.6938 0.5934
Atom - Atom Distances (Å)
  C1 C2 H3 S4 H5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5444 2.1896 2.8397 3.7962 1.5470 1.5416 1.5416 2.1782 2.1782 2.1869 2.1870 2.2026 2.2026 2.1962 2.1962 2.2023 2.2022
C2 1.5444 1.1043 4.1858 4.8808 2.4802 2.5145 2.5146 2.6937 2.6932 2.7539 2.7541 3.4932 3.4932 2.7710 2.7711 1.1048 1.1048
H3 2.1896 1.1043 5.0171 5.8545 3.4598 2.7607 2.7609 3.7156 3.7152 2.5386 2.5388 3.7795 3.7796 3.1227 3.1229 1.7844 1.7844
S4 2.8397 4.1858 5.0171 1.3593 1.8555 3.2500 3.2492 2.4399 2.4400 4.2615 4.2609 2.8456 2.8447 3.5959 3.5946 4.4853 4.4856
H5 3.7962 4.8808 5.8545 1.3593 2.4032 4.3459 4.3469 2.6269 2.6286 5.4131 5.4139 4.0670 4.0681 4.4571 4.4587 5.0028 5.0021
C6 1.5470 2.4802 3.4598 1.8555 2.4032 2.5431 2.5430 1.1040 1.1040 3.5050 3.5050 2.8383 2.8383 2.7804 2.7802 2.7324 2.7323
C7 1.5416 2.5145 2.7607 3.2500 4.3459 2.5431 2.5266 2.7736 3.4956 1.1043 2.7771 1.1033 2.7922 1.1047 3.4980 3.4917 2.7701
C8 1.5416 2.5146 2.7609 3.2492 4.3469 2.5430 2.5266 3.4956 2.7740 2.7771 1.1043 2.7923 1.1033 3.4980 1.1047 2.7704 3.4917
H9 2.1782 2.6937 3.7156 2.4399 2.6269 1.1040 2.7736 3.4956 1.7911 3.7709 4.3386 3.1834 3.8470 2.5534 3.7855 3.0551 2.4759
H10 2.1782 2.6932 3.7152 2.4400 2.6286 1.1040 3.4956 2.7740 1.7911 4.3386 3.7712 3.8473 3.1841 3.7854 2.5538 2.4755 3.0544
H11 2.1869 2.7539 2.5386 4.2615 5.4131 3.5050 1.1043 2.7771 3.7709 4.3386 2.5696 1.7850 3.1428 1.7861 3.7939 3.7751 3.1076
H12 2.1870 2.7541 2.5388 4.2609 5.4139 3.5050 2.7771 1.1043 4.3386 3.7712 2.5696 3.1429 1.7850 3.7939 1.7861 3.1079 3.7753
H13 2.2026 3.4932 3.7795 2.8456 4.0670 2.8383 1.1033 2.7923 3.1834 3.8473 1.7850 3.1429 2.6040 1.7826 3.8119 4.3659 3.7952
H14 2.2026 3.4932 3.7796 2.8447 4.0681 2.8383 2.7922 1.1033 3.8470 3.1841 3.1428 1.7850 2.6040 3.8119 1.7826 3.7955 4.3658
H15 2.1962 2.7710 3.1227 3.5959 4.4571 2.7804 1.1047 3.4980 2.5534 3.7854 1.7861 3.7939 1.7826 3.8119 4.3599 3.7929 2.5673
H16 2.1962 2.7711 3.1229 3.5946 4.4587 2.7802 3.4980 1.1047 3.7855 2.5538 3.7939 1.7861 3.8119 1.7826 4.3599 2.5677 3.7931
H17 2.2023 1.1048 1.7844 4.4853 5.0028 2.7324 3.4917 2.7704 3.0551 2.4755 3.7751 3.1079 4.3659 3.7955 3.7929 2.5677 1.7878
H18 2.2022 1.1048 1.7844 4.4856 5.0021 2.7323 2.7701 3.4917 2.4759 3.0544 3.1076 3.7753 3.7952 4.3658 2.5673 3.7931 1.7878
Maximum atom distance is 5.8545Å 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 112.838 C2 C1 C6 106.704
C2 C1 C7 109.140 C2 C1 C8 109.146
C6 C1 C7 110.850 C6 C1 C8 110.845
C7 C1 C8 110.071
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H3 110.412 C1 C2 H17 111.386
C1 C2 H18 111.379 C1 C6 H9 109.364
C1 C6 H10 109.365 C1 C7 H11 110.394
C1 C7 H13 111.706 C1 C7 H15 111.104
C1 C8 H12 110.399 C1 C8 H14 111.703
C1 C8 H16 111.104 H3 C2 H17 107.747
H3 C2 H18 107.746 S4 C6 H9 108.377
S4 C6 H10 108.380 H5 S4 C6 95.513
H9 C6 H10 108.419 H11 C7 H13 107.912
H11 C7 H15 107.903 H12 C8 H14 107.907
H12 C8 H16 107.906 H13 C7 H15 107.669
H14 C8 H16 107.669 H17 C2 H18 108.014

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