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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
PBEPBEultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.6499 |
-0.3523 |
-0.0555 |
|
-1.6494 |
0.3544 |
-0.0563 |
| C2 |
0.5040 |
0.6463 |
0.0932 |
|
-0.5046 |
-0.6362 |
0.1449 |
| S3 |
-1.1752 |
-0.0983 |
-0.0793 |
|
1.1742 |
0.0877 |
-0.1026 |
| H4 |
2.6227 |
0.1683 |
0.0081 |
|
-2.6228 |
-0.1566 |
0.0570 |
| H5 |
1.6231 |
-1.1128 |
0.7439 |
|
-1.6087 |
1.1683 |
0.6881 |
| H6 |
1.5962 |
-0.8760 |
-1.0237 |
|
-1.6081 |
0.8096 |
-1.0591 |
| H7 |
0.5612 |
1.1859 |
1.0534 |
|
-0.5496 |
-1.1079 |
1.1409 |
| H8 |
0.5398 |
1.4059 |
-0.7061 |
|
-0.5543 |
-1.4492 |
-0.5993 |
| H9 |
-1.0634 |
-0.9628 |
0.9663 |
|
1.0802 |
1.0230 |
0.8821 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5272 |
2.8365 |
1.1052 |
1.1037 |
1.1021 |
2.1866 |
2.1788 |
2.9629 |
| C2 |
1.5272 |
| 1.8449 |
2.1737 |
2.1841 |
2.1813 |
1.1029 |
1.1033 |
2.4100 |
| S3 |
2.8365 |
1.8449 |
| 3.8082 |
3.0882 |
3.0294 |
2.4387 |
2.3657 |
1.3613 |
| H4 |
1.1052 |
2.1737 |
3.8082 |
| 1.7838 |
1.7914 |
2.5255 |
2.5260 |
3.9730 |
| H5 |
1.1037 |
2.1841 |
3.0882 |
1.7838 |
| 1.7836 |
2.5510 |
3.1016 |
2.6998 |
| H6 |
1.1021 |
2.1813 |
3.0294 |
1.7914 |
1.7836 |
| 3.1044 |
2.5346 |
3.3228 |
| H7 |
2.1866 |
1.1029 |
2.4387 |
2.5255 |
2.5510 |
3.1044 |
| 1.7733 |
2.6952 |
| H8 |
2.1788 |
1.1033 |
2.3657 |
2.5260 |
3.1016 |
2.5346 |
1.7733 |
| 3.3133 |
| H9 |
2.9629 |
2.4100 |
1.3613 |
3.9730 |
2.6998 |
3.3228 |
2.6952 |
3.3133 |
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Maximum atom distance is 3.9730Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S3 |
114.198 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.456 |
|
C1 |
C2 |
H8 |
110.810 |
|
C2 |
C1 |
H4 |
110.295 |
|
C2 |
C1 |
H5 |
111.209 |
|
C2 |
C1 |
H6 |
111.084 |
|
C2 |
S3 |
H9 |
96.301 |
|
S3 |
C2 |
H7 |
109.034 |
|
S3 |
C2 |
H8 |
103.867 |
|
H4 |
C1 |
H5 |
107.712 |
|
H4 |
C1 |
H6 |
108.498 |
|
H5 |
C1 |
H6 |
107.922 |
|
H7 |
C2 |
H8 |
106.987 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.