|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.0184 |
0.4868 |
0.0000 |
|
0.0000 |
-0.0184 |
0.4868 |
| O2 |
-0.0184 |
1.2141 |
1.2230 |
|
1.2230 |
-0.0166 |
1.2141 |
| O3 |
-0.0184 |
1.2141 |
-1.2230 |
|
-1.2229 |
-0.0202 |
1.2141 |
| C4 |
-1.1023 |
-0.9008 |
0.0000 |
|
0.0016 |
-1.1023 |
-0.9008 |
| H5 |
-2.1679 |
-0.9662 |
0.0000 |
|
0.0032 |
-2.1679 |
-0.9662 |
| C6 |
-0.1161 |
-1.7696 |
0.0000 |
|
0.0002 |
-0.1161 |
-1.7696 |
| H7 |
-0.1603 |
-2.8399 |
0.0000 |
|
0.0002 |
-0.1603 |
-2.8399 |
| C8 |
1.1274 |
-0.9130 |
0.0000 |
|
-0.0017 |
1.1274 |
-0.9130 |
| H9 |
1.7323 |
-0.9541 |
0.8926 |
|
0.8900 |
1.7336 |
-0.9541 |
| H10 |
1.7323 |
-0.9541 |
-0.8926 |
|
-0.8951 |
1.7310 |
-0.9541 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
| S1 |
| 1.4229 |
1.4229 |
1.7607 |
2.5945 |
2.2585 |
3.3297 |
1.8090 |
2.4368 |
2.4368 |
| O2 |
1.4229 |
| 2.4459 |
2.6727 |
3.2970 |
3.2261 |
4.2368 |
2.7080 |
2.8063 |
3.4988 |
| O3 |
1.4229 |
2.4459 |
| 2.6727 |
3.2970 |
3.2261 |
4.2368 |
2.7080 |
3.4988 |
2.8063 |
| C4 |
1.7607 |
2.6727 |
2.6727 |
|
1.0676 |
1.3143 |
2.1559 |
2.2298 |
2.9723 |
2.9723 |
| H5 |
2.5945 |
3.2970 |
3.2970 |
1.0676 |
| 2.2035 |
2.7462 |
3.2958 |
4.0011 |
4.0011 |
| C6 |
2.2585 |
3.2261 |
3.2261 |
1.3143 |
2.2035 |
|
1.0712 |
1.5100 |
2.2087 |
2.2087 |
| H7 |
3.3297 |
4.2368 |
4.2368 |
2.1559 |
2.7462 |
1.0712 |
| 2.3176 |
2.8169 |
2.8169 |
| C8 |
1.8090 |
2.7080 |
2.7080 |
2.2298 |
3.2958 |
1.5100 |
2.3176 |
|
1.0790 |
1.0790 |
| H9 |
2.4368 |
2.8063 |
3.4988 |
2.9723 |
4.0011 |
2.2087 |
2.8169 |
1.0790 |
| 1.7851 |
| H10 |
2.4368 |
3.4988 |
2.8063 |
2.9723 |
4.0011 |
2.2087 |
2.8169 |
1.0790 |
1.7851 |
|
Maximum atom distance is 4.2368Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
C6 |
93.383 |
|
S1 |
C8 |
C6 |
85.254 |
|
O2 |
S1 |
O3 |
118.516 |
|
O2 |
S1 |
C4 |
113.755 |
|
O2 |
S1 |
C8 |
113.300 |
|
O3 |
S1 |
C4 |
113.755 |
|
O3 |
S1 |
C8 |
113.300 |
|
C4 |
S1 |
C8 |
77.299 |
|
C4 |
C6 |
C8 |
104.064 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H5 |
131.511 |
|
S1 |
C8 |
H9 |
112.615 |
|
S1 |
C8 |
H10 |
112.615 |
|
C4 |
C6 |
H7 |
129.017 |
|
H5 |
C4 |
C6 |
135.106 |
|
C6 |
C8 |
H9 |
116.108 |
|
C6 |
C8 |
H10 |
116.108 |
|
H7 |
C6 |
C8 |
126.919 |
|
H9 |
C8 |
H10 |
111.631 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.