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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
HSEh1PBE/6-31+G**
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.6371 |
-0.3494 |
-0.0541 |
|
-1.6367 |
0.3512 |
-0.0555 |
C2 |
0.4961 |
0.6424 |
0.0915 |
|
-0.4967 |
-0.6328 |
0.1420 |
S3 |
-1.1639 |
-0.0987 |
-0.0790 |
|
1.1630 |
0.0886 |
-0.1015 |
H4 |
2.6021 |
0.1666 |
0.0107 |
|
-2.6022 |
-0.1555 |
0.0575 |
H5 |
1.6095 |
-1.1044 |
0.7385 |
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-1.5960 |
1.1584 |
0.6832 |
H6 |
1.5860 |
-0.8692 |
-1.0148 |
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-1.5974 |
0.8039 |
-1.0501 |
H7 |
0.5533 |
1.1777 |
1.0439 |
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-0.5422 |
-1.1016 |
1.1294 |
H8 |
0.5351 |
1.3965 |
-0.7006 |
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-0.5488 |
-1.4390 |
-0.5962 |
H9 |
-1.0630 |
-0.9464 |
0.9619 |
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1.0789 |
1.0058 |
0.8804 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5189 |
2.8124 |
1.0962 |
1.0949 |
1.0935 |
2.1708 |
2.1635 |
2.9460 |
C2 |
1.5189 |
| 1.8260 |
2.1606 |
2.1702 |
2.1672 |
1.0939 |
1.0944 |
2.3901 |
S3 |
2.8124 |
1.8260 |
| 3.7764 |
3.0613 |
3.0052 |
2.4164 |
2.3471 |
1.3462 |
H4 |
1.0962 |
2.1606 |
3.7764 |
| 1.7692 |
1.7768 |
2.5074 |
2.5081 |
3.9466 |
H5 |
1.0949 |
2.1702 |
3.0613 |
1.7692 |
| 1.7691 |
2.5331 |
3.0789 |
2.6865 |
H6 |
1.0935 |
2.1672 |
3.0052 |
1.7768 |
1.7691 |
| 3.0813 |
2.5172 |
3.3061 |
H7 |
2.1708 |
1.0939 |
2.4164 |
2.5074 |
2.5331 |
3.0813 |
| 1.7583 |
2.6704 |
H8 |
2.1635 |
1.0944 |
2.3471 |
2.5081 |
3.0789 |
2.5172 |
1.7583 |
| 3.2874 |
H9 |
2.9460 |
2.3901 |
1.3462 |
3.9466 |
2.6865 |
3.3061 |
2.6704 |
3.2874 |
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Maximum atom distance is 3.9466Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
S3 |
114.139 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
111.329 |
|
C1 |
C2 |
H8 |
110.719 |
C2 |
C1 |
H4 |
110.376 |
|
C2 |
C1 |
H5 |
111.220 |
C2 |
C1 |
H6 |
111.069 |
|
C2 |
S3 |
H9 |
96.614 |
S3 |
C2 |
H7 |
109.113 |
|
S3 |
C2 |
H8 |
104.149 |
H4 |
C1 |
H5 |
107.700 |
|
H4 |
C1 |
H6 |
108.472 |
H5 |
C1 |
H6 |
107.881 |
|
H7 |
C2 |
H8 |
106.928 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.