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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
MP2/6-311G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.6299 |
-0.3513 |
-0.0534 |
|
-1.6293 |
0.3539 |
-0.0547 |
C2 |
0.4902 |
0.6483 |
0.0899 |
|
-0.4911 |
-0.6388 |
0.1398 |
S3 |
-1.1578 |
-0.1011 |
-0.0794 |
|
1.1569 |
0.0906 |
-0.1018 |
H4 |
2.5969 |
0.1556 |
0.0162 |
|
-2.5969 |
-0.1431 |
0.0619 |
H5 |
1.5890 |
-1.1077 |
0.7344 |
|
-1.5750 |
1.1611 |
0.6799 |
H6 |
1.5738 |
-0.8654 |
-1.0144 |
|
-1.5848 |
0.8021 |
-1.0487 |
H7 |
0.5518 |
1.1791 |
1.0421 |
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-0.5412 |
-1.1043 |
1.1263 |
H8 |
0.5390 |
1.3990 |
-0.7025 |
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-0.5534 |
-1.4407 |
-0.5996 |
H9 |
-1.0468 |
-0.9258 |
0.9762 |
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1.0633 |
0.9847 |
0.8975 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5227 |
2.7989 |
1.0940 |
1.0929 |
1.0913 |
2.1690 |
2.1621 |
2.9248 |
C2 |
1.5227 |
| 1.8183 |
2.1648 |
2.1694 |
2.1645 |
1.0919 |
1.0926 |
2.3719 |
S3 |
2.7989 |
1.8183 |
| 3.7646 |
3.0365 |
2.9866 |
2.4123 |
2.3489 |
1.3441 |
H4 |
1.0940 |
2.1648 |
3.7646 |
| 1.7684 |
1.7752 |
2.5065 |
2.5095 |
3.9201 |
H5 |
1.0929 |
2.1694 |
3.0365 |
1.7684 |
| 1.7656 |
2.5298 |
3.0742 |
2.6531 |
H6 |
1.0913 |
2.1645 |
2.9866 |
1.7752 |
1.7656 |
| 3.0747 |
2.5091 |
3.2914 |
H7 |
2.1690 |
1.0919 |
2.4123 |
2.5065 |
2.5298 |
3.0747 |
| 1.7584 |
2.6440 |
H8 |
2.1621 |
1.0926 |
2.3489 |
2.5095 |
3.0742 |
2.5091 |
1.7584 |
| 3.2768 |
H9 |
2.9248 |
2.3719 |
1.3441 |
3.9201 |
2.6531 |
3.2914 |
2.6440 |
3.2768 |
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Maximum atom distance is 3.9201Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
S3 |
113.515 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
111.039 |
|
C1 |
C2 |
H8 |
110.449 |
C2 |
C1 |
H4 |
110.573 |
|
C2 |
C1 |
H5 |
111.012 |
C2 |
C1 |
H6 |
110.712 |
|
C2 |
S3 |
H9 |
96.024 |
S3 |
C2 |
H7 |
109.430 |
|
S3 |
C2 |
H8 |
104.841 |
H4 |
C1 |
H5 |
107.928 |
|
H4 |
C1 |
H6 |
108.644 |
H5 |
C1 |
H6 |
107.868 |
|
H7 |
C2 |
H8 |
107.213 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.