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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
B3LYP/CEP-121G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.6798 |
-0.3676 |
-0.0571 |
|
1.6773 |
-0.3793 |
-0.0530 |
| C2 |
0.5454 |
0.6649 |
0.0953 |
|
0.5494 |
0.6670 |
0.0426 |
| S3 |
-1.2075 |
-0.0965 |
-0.0821 |
|
-1.2089 |
-0.0957 |
-0.0600 |
| H4 |
2.6577 |
0.1339 |
-0.0022 |
|
2.6580 |
0.1198 |
-0.0450 |
| H5 |
1.6427 |
-1.1208 |
0.7410 |
|
1.6474 |
-1.0759 |
0.7953 |
| H6 |
1.6107 |
-0.8879 |
-1.0193 |
|
1.5935 |
-0.9640 |
-0.9763 |
| H7 |
0.5900 |
1.1807 |
1.0602 |
|
0.6088 |
1.2475 |
0.9691 |
| H8 |
0.5769 |
1.4165 |
-0.7003 |
|
0.5739 |
1.3622 |
-0.8030 |
| H9 |
-1.1086 |
-0.9617 |
1.0055 |
|
-1.0995 |
-0.8848 |
1.0831 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5414 |
2.9001 |
1.1004 |
1.0980 |
1.0961 |
2.1984 |
2.1939 |
3.0426 |
| C2 |
1.5414 |
| 1.9194 |
2.1802 |
2.1931 |
2.1882 |
1.0950 |
1.0950 |
2.4920 |
| S3 |
2.9001 |
1.9194 |
| 3.8729 |
3.1386 |
3.0736 |
2.4834 |
2.4199 |
1.3933 |
| H4 |
1.1004 |
2.1802 |
3.8729 |
| 1.7768 |
1.7818 |
2.5494 |
2.5420 |
4.0498 |
| H5 |
1.0980 |
2.1931 |
3.1386 |
1.7768 |
| 1.7760 |
2.5509 |
3.1067 |
2.7685 |
| H6 |
1.0961 |
2.1882 |
3.0736 |
1.7818 |
1.7760 |
| 3.1056 |
2.5458 |
3.3912 |
| H7 |
2.1984 |
1.0950 |
2.4834 |
2.5494 |
2.5509 |
3.1056 |
| 1.7762 |
2.7346 |
| H8 |
2.1939 |
1.0950 |
2.4199 |
2.5420 |
3.1067 |
2.5458 |
1.7762 |
| 3.3774 |
| H9 |
3.0426 |
2.4920 |
1.3933 |
4.0498 |
2.7685 |
3.3912 |
2.7346 |
3.3774 |
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Maximum atom distance is 4.0498Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S3 |
113.408 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.880 |
|
C1 |
C2 |
H8 |
111.515 |
|
C2 |
C1 |
H4 |
110.107 |
|
C2 |
C1 |
H5 |
111.268 |
|
C2 |
C1 |
H6 |
111.000 |
|
C2 |
S3 |
H9 |
96.273 |
|
S3 |
C2 |
H7 |
107.793 |
|
S3 |
C2 |
H8 |
103.381 |
|
H4 |
C1 |
H5 |
107.844 |
|
H4 |
C1 |
H6 |
108.433 |
|
H5 |
C1 |
H6 |
108.079 |
|
H7 |
C2 |
H8 |
108.401 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.