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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
B97D3/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.3599 |
1.0410 |
0.0000 |
|
-0.0978 |
0.3463 |
1.0410 |
| C2 |
-0.2183 |
-0.3046 |
1.1501 |
|
1.1661 |
0.1025 |
-0.3046 |
| C3 |
-0.2183 |
-0.3046 |
-1.1501 |
|
-1.0475 |
-0.5226 |
-0.3046 |
| C4 |
-0.2183 |
-1.3319 |
0.0000 |
|
0.0593 |
-0.2100 |
-1.3319 |
| H5 |
-1.2115 |
-0.0626 |
1.5365 |
|
1.8079 |
-0.7484 |
-0.0626 |
| H6 |
0.4704 |
-0.4724 |
1.9793 |
|
1.7770 |
0.9906 |
-0.4724 |
| H7 |
-1.2115 |
-0.0626 |
-1.5365 |
|
-1.1495 |
-1.5835 |
-0.0626 |
| H8 |
0.4704 |
-0.4724 |
-1.9793 |
|
-2.0327 |
-0.0852 |
-0.4724 |
| H9 |
-1.0587 |
-2.0339 |
0.0000 |
|
0.2877 |
-1.0188 |
-2.0339 |
| H10 |
0.7121 |
-1.9057 |
0.0000 |
|
-0.1935 |
0.6853 |
-1.9057 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.8622 |
1.8622 |
2.4423 |
2.4593 |
2.4941 |
2.4593 |
2.4941 |
3.3864 |
2.9677 |
| C2 |
1.8622 |
| 2.3001 |
1.5420 |
1.0929 |
1.0909 |
2.8745 |
3.2087 |
2.2404 |
2.1798 |
| C3 |
1.8622 |
2.3001 |
|
1.5420 |
2.8745 |
3.2087 |
1.0929 |
1.0909 |
2.2404 |
2.1798 |
| C4 |
2.4423 |
1.5420 |
1.5420 |
| 2.2268 |
2.2651 |
2.2268 |
2.2651 |
1.0950 |
1.0931 |
| H5 |
2.4593 |
1.0929 |
2.8745 |
2.2268 |
| 1.7868 |
3.0730 |
3.9189 |
2.5040 |
3.0754 |
| H6 |
2.4941 |
1.0909 |
3.2087 |
2.2651 |
1.7868 |
| 3.9189 |
3.9587 |
2.9486 |
2.4557 |
| H7 |
2.4593 |
2.8745 |
1.0929 |
2.2268 |
3.0730 |
3.9189 |
| 1.7868 |
2.5040 |
3.0754 |
| H8 |
2.4941 |
3.2087 |
1.0909 |
2.2651 |
3.9189 |
3.9587 |
1.7868 |
| 2.9486 |
2.4557 |
| H9 |
3.3864 |
2.2404 |
2.2404 |
1.0950 |
2.5040 |
2.9486 |
2.5040 |
2.9486 |
| 1.7754 |
| H10 |
2.9677 |
2.1798 |
2.1798 |
1.0931 |
3.0754 |
2.4557 |
3.0754 |
2.4557 |
1.7754 |
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Maximum atom distance is 3.9587Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
91.191 |
|
S1 |
C3 |
C4 |
91.191 |
|
C2 |
S1 |
C3 |
76.282 |
|
C2 |
C4 |
C3 |
96.457 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H5 |
109.909 |
|
S1 |
C2 |
H6 |
112.622 |
|
S1 |
C3 |
H7 |
109.909 |
|
S1 |
C3 |
H8 |
112.622 |
|
C2 |
C4 |
H9 |
115.282 |
|
C2 |
C4 |
H10 |
110.468 |
|
C3 |
C4 |
H9 |
115.282 |
|
C3 |
C4 |
H10 |
110.468 |
|
C4 |
C2 |
H5 |
114.281 |
|
C4 |
C2 |
H6 |
117.677 |
|
C4 |
C3 |
H7 |
114.281 |
|
C4 |
C3 |
H8 |
117.677 |
|
H5 |
C2 |
H6 |
109.813 |
|
H7 |
C3 |
H8 |
109.813 |
|
H9 |
C4 |
H10 |
108.464 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.