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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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Geometry for CH3SCH2CH3 (Ethane, (methylthio)-)
1A' CS
1910171554
InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3 INChIKey=WXEHBUMAEPOYKP-UHFFFAOYSA-N
PBEPBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7237 |
-1.3409 |
0.0000 |
|
-2.1837 |
-0.0279 |
0.0000 |
| H2 |
1.8675 |
-2.4335 |
0.0000 |
|
-2.9778 |
0.7362 |
0.0000 |
| H3 |
2.2251 |
-0.9315 |
0.8915 |
|
-2.3200 |
-0.6606 |
0.8915 |
| H4 |
2.2251 |
-0.9315 |
-0.8915 |
|
-2.3200 |
-0.6606 |
-0.8915 |
| C5 |
0.2328 |
-1.0042 |
0.0000 |
|
-0.8085 |
0.6394 |
0.0000 |
| H6 |
-0.2619 |
-1.4252 |
-0.8927 |
|
-0.6848 |
1.2771 |
-0.8927 |
| H7 |
-0.2619 |
-1.4252 |
0.8927 |
|
-0.6848 |
1.2771 |
0.8927 |
| S8 |
0.0000 |
0.8185 |
0.0000 |
|
0.5108 |
-0.6396 |
0.0000 |
| C9 |
-1.8233 |
0.8898 |
0.0000 |
|
1.9800 |
0.4425 |
0.0000 |
| H10 |
-2.2446 |
0.4146 |
-0.9004 |
|
2.0126 |
1.0767 |
-0.9004 |
| H11 |
-2.2446 |
0.4146 |
0.9004 |
|
2.0126 |
1.0767 |
0.9004 |
| H12 |
-2.1039 |
1.9533 |
0.0000 |
|
2.8629 |
-0.2135 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
S8 |
C9 |
H10 |
H11 |
H12 |
| C1 |
|
1.1020 |
1.1017 |
1.1017 |
1.5285 |
2.1787 |
2.1787 |
2.7630 |
4.1902 |
4.4317 |
4.4317 |
5.0500 |
| H2 |
1.1020 |
| 1.7829 |
1.7829 |
2.1715 |
2.5195 |
2.5195 |
3.7501 |
4.9665 |
5.0824 |
5.0824 |
5.9174 |
| H3 |
1.1017 |
1.7829 |
| 1.7830 |
2.1839 |
3.1004 |
2.5355 |
2.9679 |
4.5279 |
5.0001 |
4.6680 |
5.2780 |
| H4 |
1.1017 |
1.7829 |
1.7830 |
| 2.1839 |
2.5355 |
3.1004 |
2.9679 |
4.5279 |
4.6680 |
5.0001 |
5.2780 |
| C5 |
1.5285 |
2.1715 |
2.1839 |
2.1839 |
|
1.1041 |
1.1041 |
1.8375 |
2.7955 |
2.9935 |
2.9935 |
3.7692 |
| H6 |
2.1787 |
2.5195 |
3.1004 |
2.5355 |
1.1041 |
| 1.7855 |
2.4290 |
2.9317 |
2.7048 |
3.2452 |
3.9503 |
| H7 |
2.1787 |
2.5195 |
2.5355 |
3.1004 |
1.1041 |
1.7855 |
| 2.4290 |
2.9317 |
3.2452 |
2.7048 |
3.9503 |
| S8 |
2.7630 |
3.7501 |
2.9679 |
2.9679 |
1.8375 |
2.4290 |
2.4290 |
| 1.8247 |
2.4519 |
2.4519 |
2.3904 |
| C9 |
4.1902 |
4.9665 |
4.5279 |
4.5279 |
2.7955 |
2.9317 |
2.9317 |
1.8247 |
|
1.1019 |
1.1019 |
1.0999 |
| H10 |
4.4317 |
5.0824 |
5.0001 |
4.6680 |
2.9935 |
2.7048 |
3.2452 |
2.4519 |
1.1019 |
| 1.8008 |
1.7884 |
| H11 |
4.4317 |
5.0824 |
4.6680 |
5.0001 |
2.9935 |
3.2452 |
2.7048 |
2.4519 |
1.1019 |
1.8008 |
| 1.7884 |
| H12 |
5.0500 |
5.9174 |
5.2780 |
5.2780 |
3.7692 |
3.9503 |
3.9503 |
2.3904 |
1.0999 |
1.7884 |
1.7884 |
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Maximum atom distance is 5.9174Å
between atoms H2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
S8 |
110.005 |
|
C5 |
S8 |
C9 |
99.518 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.671 |
|
C1 |
C5 |
H7 |
110.671 |
|
H2 |
C1 |
H3 |
108.001 |
|
H2 |
C1 |
H4 |
108.001 |
|
H2 |
C1 |
C5 |
110.222 |
|
H3 |
C1 |
H4 |
108.035 |
|
H3 |
C1 |
C5 |
111.227 |
|
H4 |
C1 |
C5 |
111.227 |
|
H6 |
C5 |
H7 |
107.917 |
|
H6 |
C5 |
S8 |
108.757 |
|
H7 |
C5 |
S8 |
108.757 |
|
S8 |
C9 |
H10 |
111.417 |
|
S8 |
C9 |
H11 |
111.417 |
|
S8 |
C9 |
H12 |
107.017 |
|
H10 |
C9 |
H11 |
109.609 |
|
H10 |
C9 |
H12 |
108.636 |
|
H11 |
C9 |
H12 |
108.636 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.