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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 C2H6O3S (Sulfurous acid, dimethyl ester)
1A' C1
1910171554
InChI=1S/C2H6O3S/c1-4-6(3)5-2/h1-2H3 INChIKey=BDUPRNVPXOHWIL-UHFFFAOYSA-N
B1B95/cc-pVTZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
-0.0232 |
0.5946 |
-0.4820 |
|
-0.0091 |
0.5590 |
-0.5232 |
O2 |
-0.0509 |
1.3324 |
0.7720 |
|
-0.0482 |
1.3843 |
0.6747 |
O3 |
-0.8779 |
-0.7883 |
-0.2086 |
|
-0.8832 |
-0.7924 |
-0.1666 |
O4 |
1.3841 |
-0.1629 |
-0.6254 |
|
1.3919 |
-0.2206 |
-0.5895 |
C5 |
-2.2123 |
-0.5642 |
0.2342 |
|
-2.2218 |
-0.5242 |
0.2374 |
C6 |
1.9147 |
-0.7929 |
0.5488 |
|
1.8970 |
-0.7708 |
0.6349 |
H7 |
-2.6417 |
-1.5459 |
0.4035 |
|
-2.6646 |
-1.4870 |
0.4687 |
H8 |
2.9610 |
-0.9760 |
0.3338 |
|
2.9444 |
-0.9792 |
0.4506 |
H9 |
-2.2206 |
0.0075 |
1.1589 |
|
-2.2382 |
0.1118 |
1.1190 |
H10 |
-2.7974 |
-0.0447 |
-0.5256 |
|
-2.7891 |
-0.0541 |
-0.5668 |
H11 |
1.8178 |
-0.1318 |
1.4054 |
|
1.7940 |
-0.0496 |
1.4408 |
H12 |
1.3959 |
-1.7285 |
0.7335 |
|
1.3650 |
-1.6858 |
0.8769 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
S1 |
| 1.4552 |
1.6485 |
1.6047 |
2.5783 |
2.5967 |
3.4959 |
3.4696 |
2.8045 |
2.8471 |
2.7348 |
2.9813 |
O2 |
1.4552 |
| 2.4785 |
2.4995 |
2.9254 |
2.9034 |
3.8900 |
3.8199 |
2.5715 |
3.3351 |
2.4570 |
3.3858 |
O3 |
1.6485 |
2.4785 |
| 2.3836 |
1.4237 |
2.8935 |
2.0148 |
3.8816 |
2.0751 |
2.0827 |
3.2098 |
2.6347 |
O4 |
1.6047 |
2.4995 |
2.3836 |
| 3.7194 |
1.4343 |
4.3793 |
2.0168 |
4.0258 |
4.1844 |
2.0768 |
2.0731 |
C5 |
2.5783 |
2.9254 |
1.4237 |
3.7194 |
| 4.1452 |
1.0847 |
5.1906 |
1.0872 |
1.0906 |
4.2190 |
3.8241 |
C6 |
2.5967 |
2.9034 |
2.8935 |
1.4343 |
4.1452 |
| 4.6204 |
1.0838 |
4.2559 |
4.8905 |
1.0864 |
1.0857 |
H7 |
3.4959 |
3.8900 |
2.0148 |
4.3793 |
1.0847 |
4.6204 |
| 5.6320 |
1.7779 |
1.7723 |
4.7844 |
4.0551 |
H8 |
3.4696 |
3.8199 |
3.8816 |
2.0168 |
5.1906 |
1.0838 |
5.6320 |
| 5.3382 |
5.8961 |
1.7799 |
1.7820 |
H9 |
2.8045 |
2.5715 |
2.0751 |
4.0258 |
1.0872 |
4.2559 |
1.7779 |
5.3382 |
| 1.7812 |
4.0483 |
4.0340 |
H10 |
2.8471 |
3.3351 |
2.0827 |
4.1844 |
1.0906 |
4.8905 |
1.7723 |
5.8961 |
1.7812 |
| 5.0036 |
4.6908 |
H11 |
2.7348 |
2.4570 |
3.2098 |
2.0768 |
4.2190 |
1.0864 |
4.7844 |
1.7799 |
4.0483 |
5.0036 |
| 1.7830 |
H12 |
2.9813 |
3.3858 |
2.6347 |
2.0731 |
3.8241 |
1.0857 |
4.0551 |
1.7820 |
4.0340 |
4.6908 |
1.7830 |
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Maximum atom distance is 5.8961Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
C5 |
113.921 |
|
S1 |
O4 |
C6 |
117.295 |
O2 |
S1 |
O3 |
105.820 |
|
O2 |
S1 |
O4 |
109.451 |
O3 |
S1 |
O4 |
94.218 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O3 |
C5 |
H7 |
106.089 |
|
O3 |
C5 |
H9 |
110.762 |
O3 |
C5 |
H10 |
111.167 |
|
O4 |
C6 |
H8 |
105.599 |
O4 |
C6 |
H11 |
110.195 |
|
O4 |
C6 |
H12 |
109.941 |
H7 |
C5 |
H9 |
109.885 |
|
H7 |
C5 |
H10 |
109.116 |
H8 |
C6 |
H11 |
110.204 |
|
H8 |
C6 |
H12 |
110.454 |
H9 |
C5 |
H10 |
109.748 |
|
H11 |
C6 |
H12 |
110.349 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.