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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
MP2=FULL/6-311G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.1679 |
|
0.0000 |
0.0000 |
0.1679 |
O2 |
0.0000 |
1.2689 |
0.8270 |
|
-0.8122 |
-0.9749 |
0.8270 |
O3 |
0.0000 |
-1.2689 |
0.8270 |
|
0.8122 |
0.9749 |
0.8270 |
O4 |
1.2428 |
-0.0538 |
-0.8473 |
|
-0.9204 |
0.8368 |
-0.8473 |
O5 |
-1.2428 |
0.0538 |
-0.8473 |
|
0.9204 |
-0.8368 |
-0.8473 |
H6 |
-1.4511 |
-0.8288 |
-1.1810 |
|
1.6454 |
-0.2921 |
-1.1810 |
H7 |
1.4511 |
0.8288 |
-1.1810 |
|
-1.6454 |
0.2921 |
-1.1810 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
S1 |
| 1.4298 |
1.4298 |
1.6057 |
1.6057 |
2.1476 |
2.1476 |
O2 |
1.4298 |
| 2.5377 |
2.4693 |
2.4134 |
3.2462 |
2.5163 |
O3 |
1.4298 |
2.5377 |
| 2.4134 |
2.4693 |
2.5163 |
3.2462 |
O4 |
1.6057 |
2.4693 |
2.4134 |
| 2.4879 |
2.8230 |
0.9663 |
O5 |
1.6057 |
2.4134 |
2.4693 |
2.4879 |
|
0.9663 |
2.8230 |
H6 |
2.1476 |
3.2462 |
2.5163 |
2.8230 |
0.9663 |
| 3.3422 |
H7 |
2.1476 |
2.5163 |
3.2462 |
0.9663 |
2.8230 |
3.3422 |
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Maximum atom distance is 3.3422Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
O3 |
125.104 |
|
O2 |
S1 |
O4 |
108.734 |
O2 |
S1 |
O5 |
105.172 |
|
O3 |
S1 |
O4 |
105.172 |
O3 |
S1 |
O5 |
108.734 |
|
O4 |
S1 |
O5 |
101.560 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O4 |
H7 |
110.770 |
|
S1 |
O5 |
H6 |
110.770 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.