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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
HF/6-31G(2df,p)
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.1488 |
|
0.0000 |
0.0000 |
0.1488 |
O2 |
0.0000 |
1.2268 |
0.8097 |
|
-0.6833 |
-1.0189 |
0.8097 |
O3 |
0.0000 |
-1.2268 |
0.8097 |
|
0.6833 |
1.0189 |
0.8097 |
O4 |
1.2030 |
-0.0288 |
-0.8254 |
|
-0.9831 |
0.6940 |
-0.8254 |
O5 |
-1.2030 |
0.0288 |
-0.8254 |
|
0.9831 |
-0.6940 |
-0.8254 |
H6 |
-1.4612 |
-0.8500 |
-1.0650 |
|
1.6871 |
-0.1079 |
-1.0650 |
H7 |
1.4612 |
0.8500 |
-1.0650 |
|
-1.6871 |
0.1079 |
-1.0650 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
S1 |
| 1.3935 |
1.3935 |
1.5483 |
1.5483 |
2.0812 |
2.0812 |
O2 |
1.3935 |
| 2.4537 |
2.3870 |
2.3572 |
3.1565 |
2.4066 |
O3 |
1.3935 |
2.4537 |
| 2.3572 |
2.3870 |
2.4066 |
3.1565 |
O4 |
1.5483 |
2.3870 |
2.3572 |
| 2.4068 |
2.7983 |
0.9468 |
O5 |
1.5483 |
2.3572 |
2.3870 |
2.4068 |
|
0.9468 |
2.7983 |
H6 |
2.0812 |
3.1565 |
2.4066 |
2.7983 |
0.9468 |
| 3.3810 |
H7 |
2.0812 |
2.4066 |
3.1565 |
0.9468 |
2.7983 |
3.3810 |
|
Maximum atom distance is 3.3810Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
O3 |
123.377 |
|
O2 |
S1 |
O4 |
108.349 |
O2 |
S1 |
O5 |
106.382 |
|
O3 |
S1 |
O4 |
106.382 |
O3 |
S1 |
O5 |
108.349 |
|
O4 |
S1 |
O5 |
102.012 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O4 |
H7 |
110.723 |
|
S1 |
O5 |
H6 |
110.723 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.