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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
wB97X-D/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2148 |
0.4471 |
0.0000 |
|
0.4955 |
0.0000 |
-0.0225 |
| O2 |
0.5627 |
1.0916 |
1.2519 |
|
1.2279 |
1.2519 |
-0.0211 |
| O3 |
0.5627 |
1.0916 |
-1.2519 |
|
1.2279 |
-1.2519 |
-0.0211 |
| C4 |
-1.4128 |
-0.2823 |
0.0000 |
|
-0.9176 |
0.0000 |
-1.1108 |
| H5 |
-2.3943 |
0.1615 |
0.0000 |
|
-0.9914 |
0.0000 |
-2.1854 |
| C6 |
-0.9374 |
-1.5213 |
0.0000 |
|
-1.7838 |
0.0000 |
-0.1054 |
| H7 |
-1.4808 |
-2.4542 |
0.0000 |
|
-2.8628 |
0.0000 |
-0.1424 |
| C8 |
0.5627 |
-1.3569 |
0.0000 |
|
-0.9288 |
0.0000 |
1.1381 |
| H9 |
1.0797 |
-1.6811 |
0.9003 |
|
-0.9695 |
0.9003 |
1.7470 |
| H10 |
1.0797 |
-1.6811 |
-0.9003 |
|
-0.9695 |
-0.9003 |
1.7470 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
| S1 |
| 1.4504 |
1.4504 |
1.7836 |
2.6247 |
2.2808 |
3.3604 |
1.8373 |
2.4673 |
2.4673 |
| O2 |
1.4504 |
| 2.5038 |
2.7125 |
3.3431 |
3.2626 |
4.2797 |
2.7500 |
2.8422 |
3.5478 |
| O3 |
1.4504 |
2.5038 |
| 2.7125 |
3.3431 |
3.2626 |
4.2797 |
2.7500 |
3.5478 |
2.8422 |
| C4 |
1.7836 |
2.7125 |
2.7125 |
|
1.0772 |
1.3271 |
2.1730 |
2.2489 |
2.9966 |
2.9966 |
| H5 |
2.6247 |
3.3431 |
3.3431 |
1.0772 |
| 2.2258 |
2.7706 |
3.3241 |
4.0342 |
4.0342 |
| C6 |
2.2808 |
3.2626 |
3.2626 |
1.3271 |
2.2258 |
|
1.0797 |
1.5091 |
2.2147 |
2.2147 |
| H7 |
3.3604 |
4.2797 |
4.2797 |
2.1730 |
2.7706 |
1.0797 |
| 2.3195 |
2.8222 |
2.8222 |
| C8 |
1.8373 |
2.7500 |
2.7500 |
2.2489 |
3.3241 |
1.5091 |
2.3195 |
|
1.0876 |
1.0876 |
| H9 |
2.4673 |
2.8422 |
3.5478 |
2.9966 |
4.0342 |
2.2147 |
2.8222 |
1.0876 |
| 1.8006 |
| H10 |
2.4673 |
3.5478 |
2.8422 |
2.9966 |
4.0342 |
2.2147 |
2.8222 |
1.0876 |
1.8006 |
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Maximum atom distance is 4.2797Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
C6 |
93.145 |
|
S1 |
C8 |
C6 |
85.335 |
|
O2 |
S1 |
O3 |
119.340 |
|
O2 |
S1 |
C4 |
113.618 |
|
O2 |
S1 |
C8 |
113.010 |
|
O3 |
S1 |
C4 |
113.618 |
|
O3 |
S1 |
C8 |
113.010 |
|
C4 |
S1 |
C8 |
76.778 |
|
C4 |
C6 |
C8 |
104.742 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H5 |
131.531 |
|
S1 |
C8 |
H9 |
112.498 |
|
S1 |
C8 |
H10 |
112.498 |
|
C4 |
C6 |
H7 |
128.784 |
|
H5 |
C4 |
C6 |
135.324 |
|
C6 |
C8 |
H9 |
116.109 |
|
C6 |
C8 |
H10 |
116.109 |
|
H7 |
C6 |
C8 |
126.474 |
|
H9 |
C8 |
H10 |
111.742 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.