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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 |
1.6619 |
-0.3552 |
-0.0536 |
|
1.6594 |
-0.3671 |
-0.0505 |
C2 |
0.5073 |
0.6514 |
0.0914 |
|
0.5114 |
0.6534 |
0.0405 |
S3 |
-1.1814 |
-0.1012 |
-0.0815 |
|
-1.1828 |
-0.1001 |
-0.0594 |
H4 |
2.6295 |
0.1637 |
0.0097 |
|
2.6301 |
0.1497 |
-0.0349 |
H5 |
1.6326 |
-1.1093 |
0.7434 |
|
1.6371 |
-1.0652 |
0.7962 |
H6 |
1.6101 |
-0.8777 |
-1.0156 |
|
1.5927 |
-0.9533 |
-0.9741 |
H7 |
0.5611 |
1.1859 |
1.0465 |
|
0.5801 |
1.2511 |
0.9563 |
H8 |
0.5455 |
1.4038 |
-0.7053 |
|
0.5426 |
1.3497 |
-0.8059 |
H9 |
-1.0917 |
-0.9247 |
0.9979 |
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-1.0828 |
-0.8489 |
1.0722 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5387 |
2.8548 |
1.0998 |
1.0976 |
1.0960 |
2.1902 |
2.1830 |
3.0021 |
C2 |
1.5387 |
| 1.8569 |
2.1790 |
2.1889 |
2.1863 |
1.0958 |
1.0965 |
2.4213 |
S3 |
2.8548 |
1.8569 |
| 3.8212 |
3.1008 |
3.0444 |
2.4424 |
2.3741 |
1.3606 |
H4 |
1.0998 |
2.1790 |
3.8212 |
| 1.7756 |
1.7818 |
2.5295 |
2.5283 |
4.0011 |
H5 |
1.0976 |
2.1889 |
3.1008 |
1.7756 |
| 1.7744 |
2.5511 |
3.0978 |
2.7424 |
H6 |
1.0960 |
2.1863 |
3.0444 |
1.7818 |
1.7744 |
| 3.1002 |
2.5367 |
3.3699 |
H7 |
2.1902 |
1.0958 |
2.4424 |
2.5295 |
2.5511 |
3.1002 |
| 1.7654 |
2.6812 |
H8 |
2.1830 |
1.0965 |
2.3741 |
2.5283 |
3.0978 |
2.5367 |
1.7654 |
| 3.3171 |
H9 |
3.0021 |
2.4213 |
1.3606 |
4.0011 |
2.7424 |
3.3699 |
2.6812 |
3.3171 |
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Maximum atom distance is 4.0011Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
S3 |
114.110 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
111.373 |
|
C1 |
C2 |
H8 |
110.750 |
C2 |
C1 |
H4 |
110.246 |
|
C2 |
C1 |
H5 |
111.160 |
C2 |
C1 |
H6 |
111.048 |
|
C2 |
S3 |
H9 |
96.402 |
S3 |
C2 |
H7 |
108.872 |
|
S3 |
C2 |
H8 |
104.010 |
H4 |
C1 |
H5 |
107.812 |
|
H4 |
C1 |
H6 |
108.484 |
H5 |
C1 |
H6 |
107.976 |
|
H7 |
C2 |
H8 |
107.276 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.