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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 C3H4O2S (2H-Thiete-1,1-dioxide)
1A' C1
1910171554
InChI=1S/C3H4O2S/c4-6(5)2-1-3-6/h1-2H,3H2 INChIKey=SYHFISYHXDUGDV-UHFFFAOYSA-N
B1B95/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2137 |
0.4492 |
0.0000 |
|
-0.1003 |
0.1887 |
0.4492 |
| O2 |
0.5630 |
1.0927 |
1.2628 |
|
0.8510 |
1.0897 |
1.0927 |
| O3 |
0.5630 |
1.0927 |
-1.2628 |
|
-1.3793 |
-0.0955 |
1.0927 |
| C4 |
-1.4142 |
-0.2808 |
0.0000 |
|
0.6636 |
-1.2488 |
-0.2808 |
| H5 |
-2.3977 |
0.1681 |
0.0000 |
|
1.1251 |
-2.1173 |
0.1681 |
| C6 |
-0.9346 |
-1.5271 |
0.0000 |
|
0.4386 |
-0.8253 |
-1.5271 |
| H7 |
-1.4784 |
-2.4645 |
0.0000 |
|
0.6938 |
-1.3055 |
-2.4645 |
| C8 |
0.5630 |
-1.3587 |
0.0000 |
|
-0.2642 |
0.4971 |
-1.3587 |
| H9 |
1.0825 |
-1.6869 |
0.9022 |
|
0.2887 |
1.3793 |
-1.6869 |
| H10 |
1.0825 |
-1.6869 |
-0.9022 |
|
-1.3046 |
0.5325 |
-1.6869 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
| S1 |
| 1.4598 |
1.4598 |
1.7840 |
2.6264 |
2.2856 |
3.3694 |
1.8413 |
2.4762 |
2.4762 |
| O2 |
1.4598 |
| 2.5256 |
2.7186 |
3.3489 |
3.2712 |
4.2914 |
2.7575 |
2.8507 |
3.5614 |
| O3 |
1.4598 |
2.5256 |
| 2.7186 |
3.3489 |
3.2712 |
4.2914 |
2.7575 |
3.5614 |
2.8507 |
| C4 |
1.7840 |
2.7186 |
2.7186 |
|
1.0811 |
1.3354 |
2.1846 |
2.2519 |
3.0041 |
3.0041 |
| H5 |
2.6264 |
3.3489 |
3.3489 |
1.0811 |
| 2.2393 |
2.7885 |
3.3311 |
4.0455 |
4.0455 |
| C6 |
2.2856 |
3.2712 |
3.2712 |
1.3354 |
2.2393 |
|
1.0837 |
1.5070 |
2.2154 |
2.2154 |
| H7 |
3.3694 |
4.2914 |
4.2914 |
2.1846 |
2.7885 |
1.0837 |
| 2.3217 |
2.8243 |
2.8243 |
| C8 |
1.8413 |
2.7575 |
2.7575 |
2.2519 |
3.3311 |
1.5070 |
2.3217 |
|
1.0916 |
1.0916 |
| H9 |
2.4762 |
2.8507 |
3.5614 |
3.0041 |
4.0455 |
2.2154 |
2.8243 |
1.0916 |
| 1.8043 |
| H10 |
2.4762 |
3.5614 |
2.8507 |
3.0041 |
4.0455 |
2.2154 |
2.8243 |
1.0916 |
1.8043 |
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Maximum atom distance is 4.2914Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
C6 |
93.105 |
|
S1 |
C8 |
C6 |
85.482 |
|
O2 |
S1 |
O3 |
119.785 |
|
O2 |
S1 |
C4 |
113.499 |
|
O2 |
S1 |
C8 |
112.797 |
|
O3 |
S1 |
C4 |
113.499 |
|
O3 |
S1 |
C8 |
112.797 |
|
C4 |
S1 |
C8 |
76.783 |
|
C4 |
C6 |
C8 |
104.631 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H5 |
131.312 |
|
S1 |
C8 |
H9 |
112.676 |
|
S1 |
C8 |
H10 |
112.676 |
|
C4 |
C6 |
H7 |
128.829 |
|
H5 |
C4 |
C6 |
135.584 |
|
C6 |
C8 |
H9 |
116.061 |
|
C6 |
C8 |
H10 |
116.061 |
|
H7 |
C6 |
C8 |
126.540 |
|
H9 |
C8 |
H10 |
111.478 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.