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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
MP2/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.6305 |
-0.3515 |
-0.0531 |
|
-1.6299 |
0.3542 |
-0.0543 |
| C2 |
0.4919 |
0.6485 |
0.0896 |
|
-0.4928 |
-0.6389 |
0.1398 |
| S3 |
-1.1576 |
-0.1009 |
-0.0784 |
|
1.1567 |
0.0904 |
-0.1009 |
| H4 |
2.5951 |
0.1565 |
0.0167 |
|
-2.5951 |
-0.1438 |
0.0628 |
| H5 |
1.5879 |
-1.1039 |
0.7359 |
|
-1.5737 |
1.1577 |
0.6817 |
| H6 |
1.5746 |
-0.8655 |
-1.0125 |
|
-1.5857 |
0.8023 |
-1.0467 |
| H7 |
0.5469 |
1.1829 |
1.0384 |
|
-0.5363 |
-1.1081 |
1.1230 |
| H8 |
0.5305 |
1.3956 |
-0.7051 |
|
-0.5451 |
-1.4375 |
-0.6023 |
| H9 |
-1.0478 |
-0.9340 |
0.9616 |
|
1.0643 |
0.9919 |
0.8822 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5221 |
2.7994 |
1.0924 |
1.0911 |
1.0898 |
2.1726 |
2.1650 |
2.9227 |
| C2 |
1.5221 |
| 1.8195 |
2.1612 |
2.1656 |
2.1631 |
1.0903 |
1.0914 |
2.3738 |
| S3 |
2.7994 |
1.8195 |
| 3.7627 |
3.0343 |
2.9870 |
2.4084 |
2.3414 |
1.3370 |
| H4 |
1.0924 |
2.1612 |
3.7627 |
| 1.7664 |
1.7734 |
2.5085 |
2.5137 |
3.9182 |
| H5 |
1.0911 |
2.1656 |
3.0343 |
1.7664 |
| 1.7646 |
2.5307 |
3.0728 |
2.6508 |
| H6 |
1.0898 |
2.1631 |
2.9870 |
1.7734 |
1.7646 |
| 3.0754 |
2.5094 |
3.2831 |
| H7 |
2.1726 |
1.0903 |
2.4084 |
2.5085 |
2.5307 |
3.0754 |
| 1.7565 |
2.6514 |
| H8 |
2.1650 |
1.0914 |
2.3414 |
2.5137 |
3.0728 |
2.5094 |
1.7565 |
| 3.2705 |
| H9 |
2.9227 |
2.3738 |
1.3370 |
3.9182 |
2.6508 |
3.2831 |
2.6514 |
3.2705 |
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Maximum atom distance is 3.9182Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S3 |
113.511 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.462 |
|
C1 |
C2 |
H8 |
110.789 |
|
C2 |
C1 |
H4 |
110.431 |
|
C2 |
C1 |
H5 |
110.857 |
|
C2 |
C1 |
H6 |
110.735 |
|
C2 |
S3 |
H9 |
96.336 |
|
S3 |
C2 |
H7 |
109.142 |
|
S3 |
C2 |
H8 |
104.289 |
|
H4 |
C1 |
H5 |
107.989 |
|
H4 |
C1 |
H6 |
108.716 |
|
H5 |
C1 |
H6 |
108.020 |
|
H7 |
C2 |
H8 |
107.237 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.