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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
PBE1PBE/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.6310 |
-0.3470 |
-0.0529 |
|
1.6286 |
-0.3586 |
-0.0499 |
| C2 |
0.4909 |
0.6393 |
0.0910 |
|
0.4949 |
0.6413 |
0.0409 |
| S3 |
-1.1564 |
-0.0998 |
-0.0803 |
|
-1.1577 |
-0.0988 |
-0.0585 |
| H4 |
2.5940 |
0.1662 |
0.0163 |
|
2.5947 |
0.1530 |
-0.0282 |
| H5 |
1.5974 |
-1.1019 |
0.7352 |
|
1.6019 |
-1.0577 |
0.7883 |
| H6 |
1.5822 |
-0.8633 |
-1.0122 |
|
1.5649 |
-0.9389 |
-0.9710 |
| H7 |
0.5430 |
1.1747 |
1.0398 |
|
0.5619 |
1.2400 |
0.9501 |
| H8 |
0.5265 |
1.3913 |
-0.6998 |
|
0.5235 |
1.3374 |
-0.7999 |
| H9 |
-1.0729 |
-0.9240 |
0.9759 |
|
-1.0642 |
-0.8494 |
1.0503 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5144 |
2.7984 |
1.0934 |
1.0918 |
1.0906 |
2.1664 |
2.1587 |
2.9500 |
| C2 |
1.5144 |
| 1.8135 |
2.1570 |
2.1612 |
2.1601 |
1.0907 |
1.0919 |
2.3816 |
| S3 |
2.7984 |
1.8135 |
| 3.7610 |
3.0417 |
2.9919 |
2.4014 |
2.3322 |
1.3423 |
| H4 |
1.0934 |
2.1570 |
3.7610 |
| 1.7658 |
1.7724 |
2.5042 |
2.5076 |
3.9441 |
| H5 |
1.0918 |
2.1612 |
3.0417 |
1.7658 |
| 1.7637 |
2.5273 |
3.0695 |
2.6870 |
| H6 |
1.0906 |
2.1601 |
2.9919 |
1.7724 |
1.7637 |
| 3.0732 |
2.5090 |
3.3176 |
| H7 |
2.1664 |
1.0907 |
2.4014 |
2.5042 |
2.5273 |
3.0732 |
| 1.7532 |
2.6495 |
| H8 |
2.1587 |
1.0919 |
2.3322 |
2.5076 |
3.0695 |
2.5090 |
1.7532 |
| 3.2751 |
| H9 |
2.9500 |
2.3816 |
1.3423 |
3.9441 |
2.6870 |
3.3176 |
2.6495 |
3.2751 |
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Maximum atom distance is 3.9441Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S3 |
114.171 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.493 |
|
C1 |
C2 |
H8 |
110.803 |
|
C2 |
C1 |
H4 |
110.572 |
|
C2 |
C1 |
H5 |
111.009 |
|
C2 |
C1 |
H6 |
110.993 |
|
C2 |
S3 |
H9 |
96.861 |
|
S3 |
C2 |
H7 |
109.004 |
|
S3 |
C2 |
H8 |
103.996 |
|
H4 |
C1 |
H5 |
107.819 |
|
H4 |
C1 |
H6 |
108.497 |
|
H5 |
C1 |
H6 |
107.833 |
|
H7 |
C2 |
H8 |
106.884 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.