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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 C3H6S (Thietane)
1A' CS
1910171554
InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2 INChIKey=XSROQCDVUIHRSI-UHFFFAOYSA-N
B1B95/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.3845 |
1.0196 |
0.0000 |
|
-0.0020 |
0.3845 |
1.0196 |
| C2 |
-0.2322 |
-0.2880 |
1.1371 |
|
1.1383 |
-0.2262 |
-0.2880 |
| C3 |
-0.2322 |
-0.2880 |
-1.1371 |
|
-1.1358 |
-0.2381 |
-0.2880 |
| C4 |
-0.2322 |
-1.3144 |
0.0000 |
|
0.0012 |
-0.2322 |
-1.3144 |
| H5 |
-1.2308 |
-0.0442 |
1.4993 |
|
1.5058 |
-1.2229 |
-0.0442 |
| H6 |
0.4248 |
-0.4925 |
1.9797 |
|
1.9775 |
0.4352 |
-0.4925 |
| H7 |
-1.2308 |
-0.0442 |
-1.4993 |
|
-1.4929 |
-1.2387 |
-0.0442 |
| H8 |
0.4248 |
-0.4925 |
-1.9797 |
|
-1.9820 |
0.4144 |
-0.4925 |
| H9 |
-1.0630 |
-2.0226 |
0.0000 |
|
0.0056 |
-1.0630 |
-2.0226 |
| H10 |
0.7027 |
-1.8753 |
0.0000 |
|
-0.0037 |
0.7027 |
-1.8753 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.8393 |
1.8393 |
2.4141 |
2.4472 |
2.4915 |
2.4472 |
2.4915 |
3.3690 |
2.9124 |
| C2 |
1.8393 |
| 2.2742 |
1.5318 |
1.0900 |
1.0879 |
2.8297 |
3.1919 |
2.2343 |
2.1648 |
| C3 |
1.8393 |
2.2742 |
|
1.5318 |
2.8297 |
3.1919 |
1.0900 |
1.0879 |
2.2343 |
2.1648 |
| C4 |
2.4141 |
1.5318 |
1.5318 |
| 2.2043 |
2.2420 |
2.2043 |
2.2420 |
1.0917 |
1.0902 |
| H5 |
2.4472 |
1.0900 |
2.8297 |
2.2043 |
| 1.7812 |
2.9987 |
3.8789 |
2.4880 |
3.0560 |
| H6 |
2.4915 |
1.0879 |
3.1919 |
2.2420 |
1.7812 |
| 3.8789 |
3.9595 |
2.9110 |
2.4308 |
| H7 |
2.4472 |
2.8297 |
1.0900 |
2.2043 |
2.9987 |
3.8789 |
| 1.7812 |
2.4880 |
3.0560 |
| H8 |
2.4915 |
3.1919 |
1.0879 |
2.2420 |
3.8789 |
3.9595 |
1.7812 |
| 2.9110 |
2.4308 |
| H9 |
3.3690 |
2.2343 |
2.2343 |
1.0917 |
2.4880 |
2.9110 |
2.4880 |
2.9110 |
| 1.7718 |
| H10 |
2.9124 |
2.1648 |
2.1648 |
1.0902 |
3.0560 |
2.4308 |
3.0560 |
2.4308 |
1.7718 |
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Maximum atom distance is 3.9595Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
91.001 |
|
S1 |
C3 |
C4 |
91.001 |
|
C2 |
S1 |
C3 |
76.370 |
|
C2 |
C4 |
C3 |
95.857 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H5 |
110.707 |
|
S1 |
C2 |
H6 |
114.208 |
|
S1 |
C3 |
H7 |
110.707 |
|
S1 |
C3 |
H8 |
114.208 |
|
C2 |
C4 |
H9 |
115.764 |
|
C2 |
C4 |
H10 |
110.166 |
|
C3 |
C4 |
H9 |
115.764 |
|
C3 |
C4 |
H10 |
110.166 |
|
C4 |
C2 |
H5 |
113.367 |
|
C4 |
C2 |
H6 |
116.684 |
|
C4 |
C3 |
H7 |
113.367 |
|
C4 |
C3 |
H8 |
116.684 |
|
H5 |
C2 |
H6 |
109.747 |
|
H7 |
C3 |
H8 |
109.747 |
|
H9 |
C4 |
H10 |
108.593 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.