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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for H2SeO4 (Selenic acid)
1A C2
1910171554
InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4) INChIKey=QYHFIVBSNOWOCQ-UHFFFAOYSA-N
CCD/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.1331 |
|
0.0000 |
0.0000 |
0.1331 |
| O2 |
0.0000 |
1.4165 |
0.8342 |
|
1.2643 |
-0.6388 |
0.8342 |
| O3 |
0.0000 |
-1.4165 |
0.8342 |
|
-1.2643 |
0.6388 |
0.8342 |
| O4 |
1.3308 |
0.0159 |
-0.9739 |
|
0.6143 |
1.1806 |
-0.9739 |
| O5 |
-1.3308 |
-0.0159 |
-0.9739 |
|
-0.6143 |
-1.1806 |
-0.9739 |
| H6 |
1.5827 |
-0.9013 |
-1.1457 |
|
-0.0907 |
1.8191 |
-1.1457 |
| H7 |
-1.5827 |
0.9013 |
-1.1457 |
|
0.0907 |
-1.8191 |
-1.1457 |
Atom - Atom Distances (Å)
| |
Se1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
| Se1 |
| 1.5805 |
1.5805 |
1.7311 |
1.7311 |
2.2255 |
2.2255 |
| O2 |
1.5805 |
| 2.8329 |
2.6461 |
2.6631 |
3.4347 |
2.5866 |
| O3 |
1.5805 |
2.8329 |
| 2.6631 |
2.6461 |
2.5866 |
3.4347 |
| O4 |
1.7311 |
2.6461 |
2.6631 |
| 2.6617 |
0.9666 |
3.0498 |
| O5 |
1.7311 |
2.6631 |
2.6461 |
2.6617 |
| 3.0498 |
0.9666 |
| H6 |
2.2255 |
3.4347 |
2.5866 |
0.9666 |
3.0498 |
| 3.6427 |
| H7 |
2.2255 |
2.5866 |
3.4347 |
3.0498 |
0.9666 |
3.6427 |
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Maximum atom distance is 3.6427Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
Se1 |
O3 |
127.334 |
|
O2 |
Se1 |
O4 |
105.988 |
|
O2 |
Se1 |
O5 |
106.973 |
|
O3 |
Se1 |
O4 |
106.973 |
|
O3 |
Se1 |
O5 |
105.988 |
|
O4 |
Se1 |
O5 |
100.488 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
O4 |
H6 |
107.776 |
|
Se1 |
O5 |
H7 |
107.776 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.