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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 CH3CH2SH (ethanethiol)
1A C1
1910171554
InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3 INChIKey=DNJIEGIFACGWOD-UHFFFAOYSA-N
B1B95/cc-pVDZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.6364 |
-0.3480 |
-0.0535 |
|
-1.6360 |
0.3499 |
-0.0548 |
C2 |
0.4968 |
0.6389 |
0.0917 |
|
-0.4974 |
-0.6293 |
0.1418 |
S3 |
-1.1623 |
-0.0997 |
-0.0813 |
|
1.1614 |
0.0894 |
-0.1037 |
H4 |
2.6051 |
0.1692 |
0.0079 |
|
-2.6052 |
-0.1582 |
0.0549 |
H5 |
1.6104 |
-1.1037 |
0.7436 |
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-1.5967 |
1.1580 |
0.6886 |
H6 |
1.5830 |
-0.8731 |
-1.0154 |
|
-1.5943 |
0.8081 |
-1.0509 |
H7 |
0.5484 |
1.1792 |
1.0459 |
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-0.5374 |
-1.1031 |
1.1311 |
H8 |
0.5296 |
1.3960 |
-0.7036 |
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-0.5434 |
-1.4386 |
-0.5996 |
H9 |
-1.0791 |
-0.9176 |
0.9927 |
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1.0955 |
0.9789 |
0.9131 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5146 |
2.8099 |
1.0998 |
1.0987 |
1.0972 |
2.1736 |
2.1655 |
2.9654 |
C2 |
1.5146 |
| 1.8243 |
2.1616 |
2.1684 |
2.1660 |
1.0977 |
1.0985 |
2.3913 |
S3 |
2.8099 |
1.8243 |
| 3.7781 |
3.0621 |
3.0012 |
2.4151 |
2.3425 |
1.3525 |
H4 |
1.0998 |
2.1616 |
3.7781 |
| 1.7751 |
1.7828 |
2.5154 |
2.5137 |
3.9655 |
H5 |
1.0987 |
2.1684 |
3.0621 |
1.7751 |
| 1.7743 |
2.5359 |
3.0840 |
2.7075 |
H6 |
1.0972 |
2.1660 |
3.0012 |
1.7828 |
1.7743 |
| 3.0872 |
2.5210 |
3.3349 |
H7 |
2.1736 |
1.0977 |
2.4151 |
2.5154 |
2.5359 |
3.0872 |
| 1.7630 |
2.6549 |
H8 |
2.1655 |
1.0985 |
2.3425 |
2.5137 |
3.0840 |
2.5210 |
1.7630 |
| 3.2892 |
H9 |
2.9654 |
2.3913 |
1.3525 |
3.9655 |
2.7075 |
3.3349 |
2.6549 |
3.2892 |
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Maximum atom distance is 3.9655Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
S3 |
114.292 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
111.630 |
|
C1 |
C2 |
H8 |
110.929 |
C2 |
C1 |
H4 |
110.545 |
|
C2 |
C1 |
H5 |
111.153 |
C2 |
C1 |
H6 |
111.052 |
|
C2 |
S3 |
H9 |
96.527 |
S3 |
C2 |
H7 |
108.931 |
|
S3 |
C2 |
H8 |
103.745 |
H4 |
C1 |
H5 |
107.686 |
|
H4 |
C1 |
H6 |
108.476 |
H5 |
C1 |
H6 |
107.802 |
|
H7 |
C2 |
H8 |
106.783 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.