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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
PBEPBE/6-31+G**
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.6516 |
-0.3517 |
-0.0549 |
|
1.6492 |
-0.3631 |
-0.0513 |
C2 |
0.5034 |
0.6455 |
0.0926 |
|
0.5073 |
0.6477 |
0.0421 |
S3 |
-1.1755 |
-0.0990 |
-0.0798 |
|
-1.1768 |
-0.0982 |
-0.0583 |
H4 |
2.6231 |
0.1705 |
0.0063 |
|
2.6237 |
0.1570 |
-0.0378 |
H5 |
1.6281 |
-1.1101 |
0.7456 |
|
1.6326 |
-1.0651 |
0.7993 |
H6 |
1.5990 |
-0.8780 |
-1.0212 |
|
1.5821 |
-0.9538 |
-0.9787 |
H7 |
0.5596 |
1.1850 |
1.0522 |
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0.5780 |
1.2511 |
0.9619 |
H8 |
0.5383 |
1.4046 |
-0.7064 |
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0.5354 |
1.3504 |
-0.8071 |
H9 |
-1.0700 |
-0.9504 |
0.9740 |
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-1.0617 |
-0.8763 |
1.0497 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5279 |
2.8385 |
1.1046 |
1.1030 |
1.1016 |
2.1862 |
2.1790 |
2.9706 |
C2 |
1.5279 |
| 1.8447 |
2.1739 |
2.1848 |
2.1822 |
1.1023 |
1.1027 |
2.4082 |
S3 |
2.8385 |
1.8447 |
| 3.8091 |
3.0925 |
3.0317 |
2.4374 |
2.3645 |
1.3589 |
H4 |
1.1046 |
2.1739 |
3.8091 |
| 1.7823 |
1.7899 |
2.5261 |
2.5253 |
3.9789 |
H5 |
1.1030 |
2.1848 |
3.0925 |
1.7823 |
| 1.7822 |
2.5502 |
3.1015 |
2.7125 |
H6 |
1.1016 |
2.1822 |
3.0317 |
1.7899 |
1.7822 |
| 3.1041 |
2.5367 |
3.3332 |
H7 |
2.1862 |
1.1023 |
2.4374 |
2.5261 |
2.5502 |
3.1041 |
| 1.7724 |
2.6874 |
H8 |
2.1790 |
1.1027 |
2.3645 |
2.5253 |
3.1015 |
2.5367 |
1.7724 |
| 3.3101 |
H9 |
2.9706 |
2.4082 |
1.3589 |
3.9789 |
2.7125 |
3.3332 |
2.6874 |
3.3101 |
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Maximum atom distance is 3.9789Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
S3 |
114.300 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
111.420 |
|
C1 |
C2 |
H8 |
110.826 |
C2 |
C1 |
H4 |
110.307 |
|
C2 |
C1 |
H5 |
111.266 |
C2 |
C1 |
H6 |
111.144 |
|
C2 |
S3 |
H9 |
96.302 |
S3 |
C2 |
H7 |
108.984 |
|
S3 |
C2 |
H8 |
103.826 |
H4 |
C1 |
H5 |
107.670 |
|
H4 |
C1 |
H6 |
108.449 |
H5 |
C1 |
H6 |
107.879 |
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H7 |
C2 |
H8 |
106.991 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.