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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
wB97X-D/6-31G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.6396 |
-0.3512 |
-0.0543 |
|
-1.6391 |
0.3535 |
-0.0553 |
C2 |
0.4967 |
0.6454 |
0.0911 |
|
-0.4974 |
-0.6357 |
0.1420 |
S3 |
-1.1659 |
-0.0988 |
-0.0785 |
|
1.1650 |
0.0884 |
-0.1014 |
H4 |
2.6036 |
0.1647 |
0.0208 |
|
-2.6036 |
-0.1521 |
0.0684 |
H5 |
1.6034 |
-1.1106 |
0.7342 |
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-1.5892 |
1.1647 |
0.6789 |
H6 |
1.5928 |
-0.8630 |
-1.0197 |
|
-1.6044 |
0.7980 |
-1.0539 |
H7 |
0.5549 |
1.1767 |
1.0452 |
|
-0.5437 |
-1.1003 |
1.1308 |
H8 |
0.5399 |
1.3992 |
-0.7005 |
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-0.5543 |
-1.4415 |
-0.5956 |
H9 |
-1.0582 |
-0.9518 |
0.9554 |
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1.0747 |
1.0104 |
0.8733 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5234 |
2.8170 |
1.0959 |
1.0953 |
1.0937 |
2.1725 |
2.1659 |
2.9425 |
C2 |
1.5234 |
| 1.8295 |
2.1622 |
2.1730 |
2.1705 |
1.0935 |
1.0939 |
2.3908 |
S3 |
2.8170 |
1.8295 |
| 3.7800 |
3.0583 |
3.0134 |
2.4188 |
2.3538 |
1.3447 |
H4 |
1.0959 |
2.1622 |
3.7800 |
| 1.7708 |
1.7778 |
2.5041 |
2.5106 |
3.9406 |
H5 |
1.0953 |
2.1730 |
3.0583 |
1.7708 |
| 1.7713 |
2.5352 |
3.0803 |
2.6754 |
H6 |
1.0937 |
2.1705 |
3.0134 |
1.7778 |
1.7713 |
| 3.0824 |
2.5156 |
3.3071 |
H7 |
2.1725 |
1.0935 |
2.4188 |
2.5041 |
2.5352 |
3.0824 |
| 1.7598 |
2.6721 |
H8 |
2.1659 |
1.0939 |
2.3538 |
2.5106 |
3.0803 |
2.5156 |
1.7598 |
| 3.2898 |
H9 |
2.9425 |
2.3908 |
1.3447 |
3.9406 |
2.6754 |
3.3071 |
2.6721 |
3.2898 |
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Maximum atom distance is 3.9406Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
S3 |
114.005 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
111.172 |
|
C1 |
C2 |
H8 |
110.615 |
C2 |
C1 |
H4 |
110.204 |
|
C2 |
C1 |
H5 |
111.101 |
C2 |
C1 |
H6 |
110.997 |
|
C2 |
S3 |
H9 |
96.541 |
S3 |
C2 |
H7 |
109.081 |
|
S3 |
C2 |
H8 |
104.423 |
H4 |
C1 |
H5 |
107.826 |
|
H4 |
C1 |
H6 |
108.569 |
H5 |
C1 |
H6 |
108.037 |
|
H7 |
C2 |
H8 |
107.129 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.