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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 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
PBEPBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2184 |
0.4587 |
0.0000 |
|
-0.1003 |
0.1940 |
0.4587 |
| O2 |
0.5643 |
1.1077 |
1.2702 |
|
0.8691 |
1.0846 |
1.1077 |
| O3 |
0.5643 |
1.1077 |
-1.2702 |
|
-1.3875 |
-0.0821 |
1.1077 |
| C4 |
-1.4258 |
-0.2936 |
0.0000 |
|
0.6548 |
-1.2665 |
-0.2936 |
| H5 |
-2.4202 |
0.1457 |
0.0000 |
|
1.1115 |
-2.1499 |
0.1457 |
| C6 |
-0.9378 |
-1.5423 |
0.0000 |
|
0.4307 |
-0.8331 |
-1.5423 |
| H7 |
-1.4842 |
-2.4853 |
0.0000 |
|
0.6816 |
-1.3184 |
-2.4853 |
| C8 |
0.5643 |
-1.3816 |
0.0000 |
|
-0.2592 |
0.5013 |
-1.3816 |
| H9 |
1.0886 |
-1.7090 |
0.9068 |
|
0.3056 |
1.3835 |
-1.7090 |
| H10 |
1.0886 |
-1.7090 |
-0.9068 |
|
-1.3055 |
0.5505 |
-1.7090 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
| S1 |
| 1.4677 |
1.4677 |
1.8081 |
2.6571 |
2.3110 |
3.4009 |
1.8725 |
2.5057 |
2.5057 |
| O2 |
1.4677 |
| 2.5403 |
2.7454 |
3.3832 |
3.3003 |
4.3266 |
2.7946 |
2.8880 |
3.5983 |
| O3 |
1.4677 |
2.5403 |
| 2.7454 |
3.3832 |
3.3003 |
4.3266 |
2.7946 |
3.5983 |
2.8880 |
| C4 |
1.8081 |
2.7454 |
2.7454 |
|
1.0871 |
1.3407 |
2.1925 |
2.2681 |
3.0245 |
3.0245 |
| H5 |
2.6571 |
3.3832 |
3.3832 |
1.0871 |
| 2.2465 |
2.7925 |
3.3526 |
4.0711 |
4.0711 |
| C6 |
2.3110 |
3.3003 |
3.3003 |
1.3407 |
2.2465 |
|
1.0898 |
1.5107 |
2.2263 |
2.2263 |
| H7 |
3.4009 |
4.3266 |
4.3266 |
2.1925 |
2.7925 |
1.0898 |
| 2.3269 |
2.8362 |
2.8362 |
| C8 |
1.8725 |
2.7946 |
2.7946 |
2.2681 |
3.3526 |
1.5107 |
2.3269 |
|
1.0975 |
1.0975 |
| H9 |
2.5057 |
2.8880 |
3.5983 |
3.0245 |
4.0711 |
2.2263 |
2.8362 |
1.0975 |
| 1.8137 |
| H10 |
2.5057 |
3.5983 |
2.8880 |
3.0245 |
4.0711 |
2.2263 |
2.8362 |
1.0975 |
1.8137 |
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Maximum atom distance is 4.3266Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
C6 |
93.240 |
|
S1 |
C8 |
C6 |
85.463 |
|
O2 |
S1 |
O3 |
119.859 |
|
O2 |
S1 |
C4 |
113.469 |
|
O2 |
S1 |
C8 |
113.021 |
|
O3 |
S1 |
C4 |
113.469 |
|
O3 |
S1 |
C8 |
113.021 |
|
C4 |
S1 |
C8 |
76.060 |
|
C4 |
C6 |
C8 |
105.237 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H5 |
131.582 |
|
S1 |
C8 |
H9 |
112.423 |
|
S1 |
C8 |
H10 |
112.423 |
|
C4 |
C6 |
H7 |
128.568 |
|
H5 |
C4 |
C6 |
135.178 |
|
C6 |
C8 |
H9 |
116.312 |
|
C6 |
C8 |
H10 |
116.312 |
|
H7 |
C6 |
C8 |
126.196 |
|
H9 |
C8 |
H10 |
111.443 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.