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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 CH3SCH2CH3 (Ethane, (methylthio)-)
1A' CS
1910171554
InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3 INChIKey=WXEHBUMAEPOYKP-UHFFFAOYSA-N
HF/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7428 |
-1.3574 |
0.0000 |
|
2.2079 |
0.0698 |
0.0000 |
| H2 |
1.8898 |
-2.4323 |
0.0000 |
|
3.0080 |
-0.6631 |
0.0000 |
| H3 |
2.2303 |
-0.9499 |
0.8775 |
|
2.3225 |
0.6948 |
0.8775 |
| H4 |
2.2303 |
-0.9499 |
-0.8775 |
|
2.3225 |
0.6948 |
-0.8775 |
| C5 |
0.2474 |
-1.0318 |
0.0000 |
|
0.8497 |
-0.6355 |
0.0000 |
| H6 |
-0.2364 |
-1.4346 |
-0.8781 |
|
0.7350 |
-1.2545 |
-0.8781 |
| H7 |
-0.2364 |
-1.4346 |
0.8781 |
|
0.7350 |
-1.2545 |
0.8781 |
| S8 |
0.0000 |
0.8260 |
0.0000 |
|
-0.5279 |
0.6353 |
0.0000 |
| C9 |
-1.8620 |
0.9136 |
0.0000 |
|
-2.0160 |
-0.4873 |
0.0000 |
| H10 |
-2.2594 |
0.4397 |
-0.8849 |
|
-2.0188 |
-1.1057 |
-0.8849 |
| H11 |
-2.2594 |
0.4397 |
0.8849 |
|
-2.0188 |
-1.1057 |
0.8849 |
| H12 |
-2.1285 |
1.9593 |
0.0000 |
|
-2.8892 |
0.1467 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
S8 |
C9 |
H10 |
H11 |
H12 |
| C1 |
|
1.0850 |
1.0833 |
1.0833 |
1.5305 |
2.1667 |
2.1667 |
2.7937 |
4.2605 |
4.4755 |
4.4755 |
5.0977 |
| H2 |
1.0850 |
| 1.7560 |
1.7560 |
2.1584 |
2.5074 |
2.5074 |
3.7667 |
5.0270 |
5.1232 |
5.1232 |
5.9525 |
| H3 |
1.0833 |
1.7560 |
| 1.7549 |
2.1700 |
3.0662 |
2.5139 |
2.9830 |
4.5814 |
5.0194 |
4.6999 |
5.3134 |
| H4 |
1.0833 |
1.7560 |
1.7549 |
| 2.1700 |
2.5139 |
3.0662 |
2.9830 |
4.5814 |
4.6999 |
5.0194 |
5.3134 |
| C5 |
1.5305 |
2.1584 |
2.1700 |
2.1700 |
|
1.0805 |
1.0805 |
1.8742 |
2.8695 |
3.0385 |
3.0385 |
3.8198 |
| H6 |
2.1667 |
2.5074 |
3.0662 |
2.5139 |
1.0805 |
| 1.7563 |
2.4367 |
2.9879 |
2.7579 |
3.2732 |
3.9837 |
| H7 |
2.1667 |
2.5074 |
2.5139 |
3.0662 |
1.0805 |
1.7563 |
| 2.4367 |
2.9879 |
3.2732 |
2.7579 |
3.9837 |
| S8 |
2.7937 |
3.7667 |
2.9830 |
2.9830 |
1.8742 |
2.4367 |
2.4367 |
| 1.8640 |
2.4570 |
2.4570 |
2.4114 |
| C9 |
4.2605 |
5.0270 |
4.5814 |
4.5814 |
2.8695 |
2.9879 |
2.9879 |
1.8640 |
|
1.0796 |
1.0796 |
1.0791 |
| H10 |
4.4755 |
5.1232 |
5.0194 |
4.6999 |
3.0385 |
2.7579 |
3.2732 |
2.4570 |
1.0796 |
| 1.7697 |
1.7633 |
| H11 |
4.4755 |
5.1232 |
4.6999 |
5.0194 |
3.0385 |
3.2732 |
2.7579 |
2.4570 |
1.0796 |
1.7697 |
| 1.7633 |
| H12 |
5.0977 |
5.9525 |
5.3134 |
5.3134 |
3.8198 |
3.9837 |
3.9837 |
2.4114 |
1.0791 |
1.7633 |
1.7633 |
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Maximum atom distance is 5.9525Å
between atoms H2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
S8 |
109.868 |
|
C5 |
S8 |
C9 |
100.277 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.989 |
|
C1 |
C5 |
H7 |
110.989 |
|
H2 |
C1 |
H3 |
108.162 |
|
H2 |
C1 |
H4 |
108.162 |
|
H2 |
C1 |
C5 |
110.067 |
|
H3 |
C1 |
H4 |
108.183 |
|
H3 |
C1 |
C5 |
111.082 |
|
H4 |
C1 |
C5 |
111.082 |
|
H6 |
C5 |
H7 |
108.727 |
|
H6 |
C5 |
S8 |
108.087 |
|
H7 |
C5 |
S8 |
108.087 |
|
S8 |
C9 |
H10 |
110.311 |
|
S8 |
C9 |
H11 |
110.311 |
|
S8 |
C9 |
H12 |
106.989 |
|
H10 |
C9 |
H11 |
110.103 |
|
H10 |
C9 |
H12 |
109.536 |
|
H11 |
C9 |
H12 |
109.536 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.