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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3CHSHCH3 (2-Propanethiol)
1A' CS
1910171554
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 INChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N
B3PW91/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6092 |
0.0000 |
|
0.0000 |
0.0000 |
0.6092 |
| S2 |
-0.9843 |
-1.0236 |
0.0000 |
|
0.6863 |
-0.7055 |
-1.0236 |
| H3 |
-0.7949 |
1.3623 |
0.0000 |
|
0.5542 |
-0.5698 |
1.3623 |
| H4 |
0.1254 |
-1.8374 |
0.0000 |
|
-0.0875 |
0.0899 |
-1.8374 |
| C5 |
0.8400 |
0.7231 |
1.2719 |
|
0.3260 |
1.4890 |
0.7231 |
| C6 |
0.8400 |
0.7231 |
-1.2719 |
|
-1.4974 |
-0.2847 |
0.7231 |
| H7 |
1.6103 |
-0.0581 |
1.2915 |
|
-0.1970 |
2.0548 |
-0.0581 |
| H8 |
1.6103 |
-0.0581 |
-1.2915 |
|
-2.0486 |
0.2538 |
-0.0581 |
| H9 |
1.3428 |
1.6993 |
1.3021 |
|
-0.0029 |
1.8704 |
1.6993 |
| H10 |
0.2156 |
0.6191 |
2.1644 |
|
1.4012 |
1.6637 |
0.6191 |
| H11 |
0.2156 |
0.6191 |
-2.1644 |
|
-1.7019 |
-1.3546 |
0.6191 |
| H12 |
1.3428 |
1.6993 |
-1.3021 |
|
-1.8696 |
0.0547 |
1.6993 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 1.9065 |
1.0950 |
2.4498 |
1.5285 |
1.5285 |
2.1694 |
2.1694 |
2.1649 |
2.1752 |
2.1752 |
2.1649 |
| S2 |
1.9065 |
| 2.3934 |
1.3761 |
2.8278 |
2.8278 |
3.0548 |
3.0548 |
3.8111 |
2.9703 |
2.9703 |
3.8111 |
| H3 |
1.0950 |
2.3934 |
| 3.3294 |
2.1678 |
2.1678 |
3.0774 |
3.0774 |
2.5256 |
2.5016 |
2.5016 |
2.5256 |
| H4 |
2.4498 |
1.3761 |
3.3294 |
| 2.9469 |
2.9469 |
2.6530 |
2.6530 |
3.9605 |
3.2753 |
3.2753 |
3.9605 |
| C5 |
1.5285 |
2.8278 |
2.1678 |
2.9469 |
| 2.5438 |
1.0973 |
2.7883 |
1.0985 |
1.0942 |
3.4941 |
2.7984 |
| C6 |
1.5285 |
2.8278 |
2.1678 |
2.9469 |
2.5438 |
| 2.7883 |
1.0973 |
2.7984 |
3.4941 |
1.0942 |
1.0985 |
| H7 |
2.1694 |
3.0548 |
3.0774 |
2.6530 |
1.0973 |
2.7883 |
| 2.5831 |
1.7777 |
1.7793 |
3.7878 |
3.1443 |
| H8 |
2.1694 |
3.0548 |
3.0774 |
2.6530 |
2.7883 |
1.0973 |
2.5831 |
| 3.1443 |
3.7878 |
1.7793 |
1.7777 |
| H9 |
2.1649 |
3.8111 |
2.5256 |
3.9605 |
1.0985 |
2.7984 |
1.7777 |
3.1443 |
| 1.7836 |
3.8018 |
2.6041 |
| H10 |
2.1752 |
2.9703 |
2.5016 |
3.2753 |
1.0942 |
3.4941 |
1.7793 |
3.7878 |
1.7836 |
| 4.3289 |
3.8018 |
| H11 |
2.1752 |
2.9703 |
2.5016 |
3.2753 |
3.4941 |
1.0942 |
3.7878 |
1.7793 |
3.8018 |
4.3289 |
| 1.7836 |
| H12 |
2.1649 |
3.8111 |
2.5256 |
3.9605 |
2.7984 |
1.0985 |
3.1443 |
1.7777 |
2.6041 |
3.8018 |
1.7836 |
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Maximum atom distance is 4.3289Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C5 |
110.338 |
|
S2 |
C1 |
C6 |
110.338 |
|
C5 |
C1 |
C6 |
112.635 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H4 |
95.173 |
|
C1 |
C5 |
H7 |
110.341 |
|
C1 |
C5 |
H9 |
109.915 |
|
C1 |
C5 |
H10 |
110.981 |
|
C1 |
C6 |
H8 |
110.341 |
|
C1 |
C6 |
H11 |
110.981 |
|
C1 |
C6 |
H12 |
109.915 |
|
S2 |
C1 |
H3 |
102.374 |
|
H3 |
C1 |
C5 |
110.344 |
|
H3 |
C1 |
C6 |
110.344 |
|
H7 |
C5 |
H9 |
108.114 |
|
H7 |
C5 |
H10 |
108.562 |
|
H8 |
C6 |
H11 |
108.562 |
|
H8 |
C6 |
H12 |
108.114 |
|
H9 |
C5 |
H10 |
108.860 |
|
H11 |
C6 |
H12 |
108.860 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.