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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
MP2/LANL2DZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.1518 |
|
0.0000 |
0.0000 |
0.1518 |
| O2 |
0.0000 |
1.4946 |
0.9119 |
|
1.4943 |
-0.0329 |
0.9119 |
| O3 |
0.0000 |
-1.4946 |
0.9119 |
|
-1.4943 |
0.0329 |
0.9119 |
| O4 |
1.3984 |
0.0651 |
-1.0605 |
|
0.0959 |
1.3966 |
-1.0605 |
| O5 |
-1.3984 |
-0.0651 |
-1.0605 |
|
-0.0959 |
-1.3966 |
-1.0605 |
| H6 |
1.6809 |
-0.8284 |
-1.3920 |
|
-0.7912 |
1.6987 |
-1.3920 |
| H7 |
-1.6809 |
0.8284 |
-1.3920 |
|
0.7912 |
-1.6987 |
-1.3920 |
Atom - Atom Distances (Å)
| |
Se1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
| Se1 |
| 1.6768 |
1.6768 |
1.8519 |
1.8519 |
2.4279 |
2.4279 |
| O2 |
1.6768 |
| 2.9892 |
2.8088 |
2.8773 |
3.6783 |
2.9287 |
| O3 |
1.6768 |
2.9892 |
| 2.8773 |
2.8088 |
2.9287 |
3.6783 |
| O4 |
1.8519 |
2.8088 |
2.8773 |
| 2.7998 |
0.9940 |
3.1897 |
| O5 |
1.8519 |
2.8773 |
2.8088 |
2.7998 |
| 3.1897 |
0.9940 |
| H6 |
2.4279 |
3.6783 |
2.9287 |
0.9940 |
3.1897 |
| 3.7478 |
| H7 |
2.4279 |
2.9287 |
3.6783 |
3.1897 |
0.9940 |
3.7478 |
|
Maximum atom distance is 3.7478Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
Se1 |
O3 |
126.085 |
|
O2 |
Se1 |
O4 |
105.393 |
|
O2 |
Se1 |
O5 |
109.153 |
|
O3 |
Se1 |
O4 |
109.153 |
|
O3 |
Se1 |
O5 |
105.393 |
|
O4 |
Se1 |
O5 |
98.215 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
O4 |
H6 |
113.662 |
|
Se1 |
O5 |
H7 |
113.662 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.