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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/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.6498 |
-0.3513 |
-0.0543 |
|
1.6473 |
-0.3632 |
-0.0509 |
| C2 |
0.5043 |
0.6449 |
0.0924 |
|
0.5084 |
0.6470 |
0.0415 |
| S3 |
-1.1738 |
-0.0997 |
-0.0808 |
|
-1.1752 |
-0.0987 |
-0.0589 |
| H4 |
2.6207 |
0.1680 |
0.0052 |
|
2.6213 |
0.1537 |
-0.0395 |
| H5 |
1.6252 |
-1.1078 |
0.7452 |
|
1.6297 |
-1.0628 |
0.7990 |
| H6 |
1.5955 |
-0.8776 |
-1.0182 |
|
1.5781 |
-0.9542 |
-0.9755 |
| H7 |
0.5552 |
1.1835 |
1.0498 |
|
0.5742 |
1.2498 |
0.9588 |
| H8 |
0.5363 |
1.4009 |
-0.7065 |
|
0.5335 |
1.3461 |
-0.8080 |
| H9 |
-1.0768 |
-0.9329 |
0.9889 |
|
-1.0681 |
-0.8569 |
1.0643 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5252 |
2.8349 |
1.1027 |
1.1010 |
1.0996 |
2.1847 |
2.1761 |
2.9767 |
| C2 |
1.5252 |
| 1.8441 |
2.1712 |
2.1805 |
2.1777 |
1.0997 |
1.1004 |
2.4069 |
| S3 |
2.8349 |
1.8441 |
| 3.8049 |
3.0875 |
3.0253 |
2.4320 |
2.3597 |
1.3594 |
| H4 |
1.1027 |
2.1712 |
3.8049 |
| 1.7795 |
1.7866 |
2.5276 |
2.5242 |
3.9814 |
| H5 |
1.1010 |
2.1805 |
3.0875 |
1.7795 |
| 1.7786 |
2.5471 |
3.0963 |
2.7186 |
| H6 |
1.0996 |
2.1777 |
3.0253 |
1.7866 |
1.7786 |
| 3.0995 |
2.5319 |
3.3426 |
| H7 |
2.1847 |
1.0997 |
2.4320 |
2.5276 |
2.5471 |
3.0995 |
| 1.7699 |
2.6733 |
| H8 |
2.1761 |
1.1004 |
2.3597 |
2.5242 |
3.0963 |
2.5319 |
1.7699 |
| 3.3051 |
| H9 |
2.9767 |
2.4069 |
1.3594 |
3.9814 |
2.7186 |
3.3426 |
2.6733 |
3.3051 |
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Maximum atom distance is 3.9814Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S3 |
114.246 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.648 |
|
C1 |
C2 |
H8 |
110.920 |
|
C2 |
C1 |
H4 |
110.395 |
|
C2 |
C1 |
H5 |
111.235 |
|
C2 |
C1 |
H6 |
111.094 |
|
C2 |
S3 |
H9 |
96.237 |
|
S3 |
C2 |
H7 |
108.765 |
|
S3 |
C2 |
H8 |
103.631 |
|
H4 |
C1 |
H5 |
107.705 |
|
H4 |
C1 |
H6 |
108.432 |
|
H5 |
C1 |
H6 |
107.854 |
|
H7 |
C2 |
H8 |
107.117 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.