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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
MP3/6-31G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.6361 |
-0.3519 |
-0.0544 |
|
-1.6356 |
0.3542 |
-0.0556 |
C2 |
0.4943 |
0.6472 |
0.0909 |
|
-0.4950 |
-0.6372 |
0.1429 |
S3 |
-1.1635 |
-0.0991 |
-0.0784 |
|
1.1626 |
0.0885 |
-0.1016 |
H4 |
2.6009 |
0.1616 |
0.0168 |
|
-2.6009 |
-0.1490 |
0.0648 |
H5 |
1.5981 |
-1.1093 |
0.7348 |
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-1.5838 |
1.1646 |
0.6781 |
H6 |
1.5834 |
-0.8644 |
-1.0182 |
|
-1.5951 |
0.7980 |
-1.0535 |
H7 |
0.5559 |
1.1765 |
1.0449 |
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-0.5445 |
-1.0984 |
1.1322 |
H8 |
0.5433 |
1.4011 |
-0.6994 |
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-0.5578 |
-1.4441 |
-0.5921 |
H9 |
-1.0481 |
-0.9508 |
0.9564 |
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1.0648 |
1.0108 |
0.8728 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5242 |
2.8111 |
1.0952 |
1.0945 |
1.0929 |
2.1706 |
2.1641 |
2.9301 |
C2 |
1.5242 |
| 1.8259 |
2.1632 |
2.1722 |
2.1682 |
1.0927 |
1.0933 |
2.3836 |
S3 |
2.8111 |
1.8259 |
| 3.7746 |
3.0509 |
3.0024 |
2.4177 |
2.3557 |
1.3452 |
H4 |
1.0952 |
2.1632 |
3.7746 |
| 1.7710 |
1.7774 |
2.5039 |
2.5066 |
3.9289 |
H5 |
1.0945 |
2.1722 |
3.0509 |
1.7710 |
| 1.7700 |
2.5312 |
3.0776 |
2.6602 |
H6 |
1.0929 |
2.1682 |
3.0024 |
1.7774 |
1.7700 |
| 3.0785 |
2.5132 |
3.2911 |
H7 |
2.1706 |
1.0927 |
2.4177 |
2.5039 |
2.5312 |
3.0785 |
| 1.7587 |
2.6657 |
H8 |
2.1641 |
1.0933 |
2.3557 |
2.5066 |
3.0776 |
2.5132 |
1.7587 |
| 3.2872 |
H9 |
2.9301 |
2.3836 |
1.3452 |
3.9289 |
2.6602 |
3.2911 |
2.6657 |
3.2872 |
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Maximum atom distance is 3.9289Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
S3 |
113.792 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
111.008 |
|
C1 |
C2 |
H8 |
110.457 |
C2 |
C1 |
H4 |
110.268 |
|
C2 |
C1 |
H5 |
111.028 |
C2 |
C1 |
H6 |
110.813 |
|
C2 |
S3 |
H9 |
96.290 |
S3 |
C2 |
H7 |
109.277 |
|
S3 |
C2 |
H8 |
104.805 |
H4 |
C1 |
H5 |
107.951 |
|
H4 |
C1 |
H6 |
108.643 |
H5 |
C1 |
H6 |
108.042 |
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H7 |
C2 |
H8 |
107.130 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.