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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
B3LYP/cc-pCVTZ
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.1583 |
|
0.0000 |
0.0000 |
0.1583 |
O2 |
0.0000 |
1.2561 |
0.8257 |
|
0.4874 |
1.1577 |
0.8257 |
O3 |
0.0000 |
-1.2561 |
0.8257 |
|
-0.4874 |
-1.1577 |
0.8257 |
O4 |
1.2397 |
-0.0451 |
-0.8455 |
|
1.1251 |
-0.5226 |
-0.8455 |
O5 |
-1.2397 |
0.0451 |
-0.8455 |
|
-1.1251 |
0.5226 |
-0.8455 |
H6 |
-1.4654 |
-0.8591 |
-1.1084 |
|
-1.6840 |
-0.2233 |
-1.1084 |
H7 |
1.4654 |
0.8591 |
-1.1084 |
|
1.6840 |
0.2233 |
-1.1084 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
S1 |
| 1.4224 |
1.4224 |
1.5958 |
1.5958 |
2.1190 |
2.1190 |
O2 |
1.4224 |
| 2.5123 |
2.4542 |
2.4076 |
3.2191 |
2.4588 |
O3 |
1.4224 |
2.5123 |
| 2.4076 |
2.4542 |
2.4588 |
3.2191 |
O4 |
1.5958 |
2.4542 |
2.4076 |
| 2.4811 |
2.8372 |
0.9683 |
O5 |
1.5958 |
2.4076 |
2.4542 |
2.4811 |
|
0.9683 |
2.8372 |
H6 |
2.1190 |
3.2191 |
2.4588 |
2.8372 |
0.9683 |
| 3.3974 |
H7 |
2.1190 |
2.4588 |
3.2191 |
0.9683 |
2.8372 |
3.3974 |
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Maximum atom distance is 3.3974Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
O3 |
124.041 |
|
O2 |
S1 |
O4 |
108.667 |
O2 |
S1 |
O5 |
105.674 |
|
O3 |
S1 |
O4 |
105.674 |
O3 |
S1 |
O5 |
108.667 |
|
O4 |
S1 |
O5 |
102.042 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O4 |
H7 |
108.994 |
|
S1 |
O5 |
H6 |
108.994 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.