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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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.
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.