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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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Geometry for CH3CH2SH (ethanethiol)
1A C1
1910171554
InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3 INChIKey=DNJIEGIFACGWOD-UHFFFAOYSA-N
MP2=FULL/6-31G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.6311 |
-0.3509 |
-0.0541 |
|
1.6288 |
-0.3620 |
-0.0505 |
C2 |
0.4919 |
0.6454 |
0.0907 |
|
0.4957 |
0.6475 |
0.0413 |
S3 |
-1.1596 |
-0.0992 |
-0.0783 |
|
-1.1609 |
-0.0983 |
-0.0573 |
H4 |
2.5956 |
0.1616 |
0.0146 |
|
2.5962 |
0.1491 |
-0.0281 |
H5 |
1.5945 |
-1.1061 |
0.7357 |
|
1.5989 |
-1.0625 |
0.7884 |
H6 |
1.5767 |
-0.8647 |
-1.0159 |
|
1.5601 |
-0.9386 |
-0.9751 |
H7 |
0.5547 |
1.1769 |
1.0431 |
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0.5727 |
1.2411 |
0.9552 |
H8 |
0.5400 |
1.3979 |
-0.7006 |
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0.5371 |
1.3452 |
-0.7991 |
H9 |
-1.0464 |
-0.9452 |
0.9570 |
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-1.0383 |
-0.8739 |
1.0308 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5203 |
2.8022 |
1.0943 |
1.0933 |
1.0918 |
2.1672 |
2.1603 |
2.9231 |
C2 |
1.5203 |
| 1.8194 |
2.1599 |
2.1678 |
2.1637 |
1.0925 |
1.0930 |
2.3763 |
S3 |
2.8022 |
1.8194 |
| 3.7653 |
3.0432 |
2.9920 |
2.4135 |
2.3489 |
1.3418 |
H4 |
1.0943 |
2.1599 |
3.7653 |
| 1.7689 |
1.7757 |
2.5008 |
2.5031 |
3.9213 |
H5 |
1.0933 |
2.1678 |
3.0432 |
1.7689 |
| 1.7682 |
2.5274 |
3.0732 |
2.6550 |
H6 |
1.0918 |
2.1637 |
2.9920 |
1.7757 |
1.7682 |
| 3.0744 |
2.5086 |
3.2831 |
H7 |
2.1672 |
1.0925 |
2.4135 |
2.5008 |
2.5274 |
3.0744 |
| 1.7577 |
2.6597 |
H8 |
2.1603 |
1.0930 |
2.3489 |
2.5031 |
3.0732 |
2.5086 |
1.7577 |
| 3.2794 |
H9 |
2.9231 |
2.3763 |
1.3418 |
3.9213 |
2.6550 |
3.2831 |
2.6597 |
3.2794 |
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Maximum atom distance is 3.9213Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
S3 |
113.775 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
111.024 |
|
C1 |
C2 |
H8 |
110.442 |
C2 |
C1 |
H4 |
110.335 |
|
C2 |
C1 |
H5 |
111.020 |
C2 |
C1 |
H6 |
110.785 |
|
C2 |
S3 |
H9 |
96.303 |
S3 |
C2 |
H7 |
109.405 |
|
S3 |
C2 |
H8 |
104.742 |
H4 |
C1 |
H5 |
107.919 |
|
H4 |
C1 |
H6 |
108.643 |
H5 |
C1 |
H6 |
108.041 |
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H7 |
C2 |
H8 |
107.074 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.