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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
B3LYP/aug-cc-pVQZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.6464 |
-0.3498 |
-0.0525 |
|
1.6440 |
-0.3613 |
-0.0496 |
C2 |
0.5009 |
0.6414 |
0.0908 |
|
0.5048 |
0.6434 |
0.0403 |
S3 |
-1.1684 |
-0.0997 |
-0.0810 |
|
-1.1698 |
-0.0988 |
-0.0590 |
H4 |
2.6058 |
0.1669 |
0.0195 |
|
2.6065 |
0.1540 |
-0.0255 |
H5 |
1.6139 |
-1.1041 |
0.7337 |
|
1.6185 |
-1.0600 |
0.7866 |
H6 |
1.6033 |
-0.8634 |
-1.0116 |
|
1.5860 |
-0.9389 |
-0.9709 |
H7 |
0.5501 |
1.1715 |
1.0397 |
|
0.5689 |
1.2368 |
0.9502 |
H8 |
0.5356 |
1.3911 |
-0.6987 |
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0.5325 |
1.3374 |
-0.7988 |
H9 |
-1.0976 |
-0.9157 |
0.9843 |
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-1.0886 |
-0.8406 |
1.0585 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5216 |
2.8260 |
1.0920 |
1.0900 |
1.0889 |
2.1701 |
2.1639 |
2.9874 |
C2 |
1.5216 |
| 1.8344 |
2.1589 |
2.1677 |
2.1668 |
1.0881 |
1.0893 |
2.4037 |
S3 |
2.8260 |
1.8344 |
| 3.7849 |
3.0682 |
3.0219 |
2.4136 |
2.3469 |
1.3438 |
H4 |
1.0920 |
2.1589 |
3.7849 |
| 1.7633 |
1.7690 |
2.5052 |
2.5100 |
3.9771 |
H5 |
1.0900 |
2.1677 |
3.0682 |
1.7633 |
| 1.7619 |
2.5305 |
3.0726 |
2.7295 |
H6 |
1.0889 |
2.1668 |
3.0219 |
1.7690 |
1.7619 |
| 3.0754 |
2.5141 |
3.3588 |
H7 |
2.1701 |
1.0881 |
2.4136 |
2.5052 |
2.5305 |
3.0754 |
| 1.7523 |
2.6597 |
H8 |
2.1639 |
1.0893 |
2.3469 |
2.5100 |
3.0726 |
2.5141 |
1.7523 |
| 3.2895 |
H9 |
2.9874 |
2.4037 |
1.3438 |
3.9771 |
2.7295 |
3.3588 |
2.6597 |
3.2895 |
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Maximum atom distance is 3.9771Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
S3 |
114.400 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
111.433 |
|
C1 |
C2 |
H8 |
110.865 |
C2 |
C1 |
H4 |
110.303 |
|
C2 |
C1 |
H5 |
111.126 |
C2 |
C1 |
H6 |
111.124 |
|
C2 |
S3 |
H9 |
97.071 |
S3 |
C2 |
H7 |
108.642 |
|
S3 |
C2 |
H8 |
103.838 |
H4 |
C1 |
H5 |
107.825 |
|
H4 |
C1 |
H6 |
108.417 |
H5 |
C1 |
H6 |
107.926 |
|
H7 |
C2 |
H8 |
107.172 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.