|
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 C2H6O3S (Sulfurous acid, dimethyl ester)
1A' C1
1910171554
InChI=1S/C2H6O3S/c1-4-6(3)5-2/h1-2H3 INChIKey=BDUPRNVPXOHWIL-UHFFFAOYSA-N
LSDA/6-31G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
-0.0000 |
-0.9362 |
-0.2996 |
|
-0.0000 |
0.9558 |
-0.2299 |
O2 |
-0.0001 |
-0.8611 |
1.3157 |
|
-0.0001 |
0.7619 |
1.3755 |
O3 |
1.4351 |
0.1216 |
-0.7708 |
|
1.4351 |
-0.0645 |
-0.7777 |
O4 |
-1.4351 |
0.1217 |
-0.7709 |
|
-1.4351 |
-0.0646 |
-0.7778 |
C5 |
1.8182 |
1.0322 |
0.2776 |
|
1.8182 |
-1.0498 |
0.2009 |
C6 |
-1.8181 |
1.0323 |
0.2776 |
|
-1.8181 |
-1.0499 |
0.2008 |
H7 |
1.4046 |
2.0388 |
0.0870 |
|
1.4046 |
-2.0397 |
-0.0633 |
H8 |
-2.9190 |
1.0654 |
0.2841 |
|
-2.9190 |
-1.0835 |
0.2049 |
H9 |
1.4626 |
0.6630 |
1.2649 |
|
1.4626 |
-0.7544 |
1.2127 |
H10 |
2.9191 |
1.0656 |
0.2836 |
|
2.9191 |
-1.0836 |
0.2044 |
H11 |
-1.4620 |
0.6633 |
1.2648 |
|
-1.4620 |
-0.7546 |
1.2125 |
H12 |
-1.4048 |
2.0390 |
0.0867 |
|
-1.4048 |
-2.0399 |
-0.0636 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
S1 |
| 1.6171 |
1.8441 |
1.8441 |
2.7412 |
2.7411 |
3.3126 |
3.5872 |
2.6730 |
3.5874 |
2.6726 |
3.3128 |
O2 |
1.6171 |
| 2.7164 |
2.7164 |
2.8228 |
2.8227 |
3.4485 |
3.6463 |
2.1130 |
3.6468 |
2.1126 |
3.4487 |
O3 |
1.8441 |
2.7164 |
| 2.8702 |
1.4405 |
3.5372 |
2.1006 |
4.5784 |
2.1067 |
2.0507 |
3.5819 |
3.5322 |
O4 |
1.8441 |
2.7164 |
2.8702 |
| 3.5373 |
1.4406 |
3.5320 |
2.0508 |
3.5825 |
4.5785 |
2.1066 |
2.1006 |
C5 |
2.7412 |
2.8228 |
1.4405 |
3.5373 |
| 3.6363 |
1.1049 |
4.7374 |
1.1124 |
1.1014 |
3.4453 |
3.3820 |
C6 |
2.7411 |
2.8227 |
3.5372 |
1.4406 |
3.6363 |
| 3.3816 |
1.1014 |
3.4459 |
4.7374 |
1.1124 |
1.1049 |
H7 |
3.3126 |
3.4485 |
2.1006 |
3.5320 |
1.1049 |
3.3816 |
| 4.4362 |
1.8121 |
1.8110 |
3.3906 |
2.8094 |
H8 |
3.5872 |
3.6463 |
4.5784 |
2.0508 |
4.7374 |
1.1014 |
4.4362 |
| 4.5081 |
5.8382 |
1.8018 |
1.8110 |
H9 |
2.6730 |
2.1130 |
2.1067 |
3.5825 |
1.1124 |
3.4459 |
1.8121 |
4.5081 |
| 1.8018 |
2.9246 |
3.3916 |
H10 |
3.5874 |
3.6468 |
2.0507 |
4.5785 |
1.1014 |
4.7374 |
1.8110 |
5.8382 |
1.8018 |
| 4.5076 |
4.4365 |
H11 |
2.6726 |
2.1126 |
3.5819 |
2.1066 |
3.4453 |
1.1124 |
3.3906 |
1.8018 |
2.9246 |
4.5076 |
| 1.8121 |
H12 |
3.3128 |
3.4487 |
3.5322 |
2.1006 |
3.3820 |
1.1049 |
2.8094 |
1.8110 |
3.3916 |
4.4365 |
1.8121 |
|
Maximum atom distance is 5.8382Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
C5 |
112.557 |
|
S1 |
O4 |
C6 |
112.552 |
O2 |
S1 |
O3 |
103.215 |
|
O2 |
S1 |
O4 |
103.214 |
O3 |
S1 |
O4 |
102.194 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O3 |
C5 |
H7 |
110.538 |
|
O3 |
C5 |
H9 |
110.558 |
O3 |
C5 |
H10 |
106.797 |
|
O4 |
C6 |
H8 |
106.804 |
O4 |
C6 |
H11 |
110.553 |
|
O4 |
C6 |
H12 |
110.535 |
H7 |
C5 |
H9 |
109.618 |
|
H7 |
C5 |
H10 |
110.333 |
H8 |
C6 |
H11 |
108.949 |
|
H8 |
C6 |
H12 |
110.335 |
H9 |
C5 |
H10 |
108.950 |
|
H11 |
C6 |
H12 |
109.619 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.