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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
PBEPBEultrafine/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 |
0.1700 |
|
0.0000 |
0.0000 |
0.1700 |
| O2 |
0.0000 |
1.2963 |
0.8428 |
|
0.2808 |
1.2655 |
0.8428 |
| O3 |
0.0000 |
-1.2963 |
0.8428 |
|
-0.2808 |
-1.2655 |
0.8428 |
| O4 |
1.2786 |
-0.0562 |
-0.8711 |
|
1.2361 |
-0.3319 |
-0.8711 |
| O5 |
-1.2786 |
0.0562 |
-0.8711 |
|
-1.2361 |
0.3319 |
-0.8711 |
| H6 |
-1.4663 |
-0.8752 |
-1.1327 |
|
-1.6210 |
-0.5368 |
-1.1327 |
| H7 |
1.4663 |
0.8752 |
-1.1327 |
|
1.6210 |
0.5368 |
-1.1327 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
| S1 |
| 1.4605 |
1.4605 |
1.6498 |
1.6498 |
2.1478 |
2.1478 |
| O2 |
1.4605 |
| 2.5926 |
2.5301 |
2.4719 |
3.2815 |
2.4960 |
| O3 |
1.4605 |
2.5926 |
| 2.4719 |
2.5301 |
2.4960 |
3.2815 |
| O4 |
1.6498 |
2.5301 |
2.4719 |
| 2.5597 |
2.8764 |
0.9855 |
| O5 |
1.6498 |
2.4719 |
2.5301 |
2.5597 |
|
0.9855 |
2.8764 |
| H6 |
2.1478 |
3.2815 |
2.4960 |
2.8764 |
0.9855 |
| 3.4152 |
| H7 |
2.1478 |
2.4960 |
3.2815 |
0.9855 |
2.8764 |
3.4152 |
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Maximum atom distance is 3.4152Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
125.139 |
|
O2 |
S1 |
O4 |
108.720 |
|
O2 |
S1 |
O5 |
105.097 |
|
O3 |
S1 |
O4 |
105.097 |
|
O3 |
S1 |
O5 |
108.720 |
|
O4 |
S1 |
O5 |
101.747 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
O4 |
H7 |
106.432 |
|
S1 |
O5 |
H6 |
106.432 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.