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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/CEP-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 |
0.2201 |
|
0.0000 |
0.0000 |
0.2201 |
O2 |
0.0000 |
1.2935 |
0.8955 |
|
1.2925 |
-0.0509 |
0.8955 |
O3 |
0.0000 |
-1.2935 |
0.8955 |
|
-1.2925 |
0.0509 |
0.8955 |
O4 |
1.2699 |
-0.0499 |
-0.8224 |
|
0.0001 |
1.2708 |
-0.8224 |
O5 |
-1.2699 |
0.0499 |
-0.8224 |
|
-0.0001 |
-1.2708 |
-0.8224 |
H6 |
-1.4574 |
-0.8727 |
-1.0992 |
|
-0.9293 |
-1.4220 |
-1.0992 |
H7 |
1.4574 |
0.8727 |
-1.0992 |
|
0.9293 |
1.4220 |
-1.0992 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
S1 |
| 1.4593 |
1.4593 |
1.6437 |
1.6437 |
2.1508 |
2.1508 |
O2 |
1.4593 |
| 2.5871 |
2.5236 |
2.4719 |
3.2857 |
2.5060 |
O3 |
1.4593 |
2.5871 |
| 2.4719 |
2.5236 |
2.5060 |
3.2857 |
O4 |
1.6437 |
2.5236 |
2.4719 |
| 2.5417 |
2.8621 |
0.9813 |
O5 |
1.6437 |
2.4719 |
2.5236 |
2.5417 |
|
0.9813 |
2.8621 |
H6 |
2.1508 |
3.2857 |
2.5060 |
2.8621 |
0.9813 |
| 3.3975 |
H7 |
2.1508 |
2.5060 |
3.2857 |
0.9813 |
2.8621 |
3.3975 |
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Maximum atom distance is 3.3975Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
O3 |
124.853 |
|
O2 |
S1 |
O4 |
108.692 |
O2 |
S1 |
O5 |
105.465 |
|
O3 |
S1 |
O4 |
105.465 |
O3 |
S1 |
O5 |
108.692 |
|
O4 |
S1 |
O5 |
101.277 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O4 |
H7 |
107.339 |
|
S1 |
O5 |
H6 |
107.339 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.