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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-)
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.
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.