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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 H2SO4 (Sulfuric acid)
1A C1
1910171554
InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4) INChIKey=QAOWNCQODCNURD-UHFFFAOYSA-N
QCISD(T)/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1663 |
|
0.0000 |
0.0000 |
0.1663 |
| O2 |
0.0000 |
1.2838 |
0.8342 |
|
0.4909 |
-1.1862 |
0.8342 |
| O3 |
0.0000 |
-1.2838 |
0.8342 |
|
-0.4909 |
1.1862 |
0.8342 |
| O4 |
1.2582 |
0.0445 |
-0.8600 |
|
-1.1456 |
-0.5223 |
-0.8600 |
| O5 |
-1.2582 |
-0.0445 |
-0.8600 |
|
1.1456 |
0.5223 |
-0.8600 |
| H6 |
1.4630 |
-0.8775 |
-1.1235 |
|
-1.6874 |
0.2514 |
-1.1235 |
| H7 |
-1.4630 |
0.8775 |
-1.1235 |
|
1.6874 |
-0.2514 |
-1.1235 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
| S1 |
| 1.4471 |
1.4471 |
1.6243 |
1.6243 |
2.1387 |
2.1387 |
| O2 |
1.4471 |
| 2.5675 |
2.4473 |
2.4935 |
3.2625 |
2.4774 |
| O3 |
1.4471 |
2.5675 |
| 2.4935 |
2.4473 |
2.4774 |
3.2625 |
| O4 |
1.6243 |
2.4473 |
2.4935 |
| 2.5181 |
0.9806 |
2.8581 |
| O5 |
1.6243 |
2.4935 |
2.4473 |
2.5181 |
| 2.8581 |
0.9806 |
| H6 |
2.1387 |
3.2625 |
2.4774 |
0.9806 |
2.8581 |
| 3.4120 |
| H7 |
2.1387 |
2.4774 |
3.2625 |
2.8581 |
0.9806 |
3.4120 |
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Maximum atom distance is 3.4120Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
125.029 |
|
O2 |
S1 |
O4 |
105.503 |
|
O2 |
S1 |
O5 |
108.416 |
|
O3 |
S1 |
O4 |
108.416 |
|
O3 |
S1 |
O5 |
105.503 |
|
O4 |
S1 |
O5 |
101.630 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
O4 |
H7 |
47.831 |
|
S1 |
O5 |
H6 |
47.831 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.