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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
HF/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 |
0.1238 |
|
0.0000 |
0.0000 |
0.1238 |
| O2 |
0.0000 |
1.3894 |
0.8327 |
|
1.2254 |
0.6550 |
0.8327 |
| O3 |
0.0000 |
-1.3894 |
0.8327 |
|
-1.2254 |
-0.6550 |
0.8327 |
| O4 |
1.3029 |
0.0010 |
-0.9558 |
|
-0.6133 |
1.1496 |
-0.9558 |
| O5 |
-1.3029 |
-0.0010 |
-0.9558 |
|
0.6133 |
-1.1496 |
-0.9558 |
| H6 |
1.6125 |
-0.8811 |
-1.1208 |
|
-1.5371 |
1.0068 |
-1.1208 |
| H7 |
-1.6125 |
0.8811 |
-1.1208 |
|
1.5371 |
-1.0068 |
-1.1208 |
Atom - Atom Distances (Å)
| |
Se1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
| Se1 |
| 1.5598 |
1.5598 |
1.6921 |
1.6921 |
2.2193 |
2.2193 |
| O2 |
1.5598 |
| 2.7789 |
2.6123 |
2.6134 |
3.4017 |
2.5835 |
| O3 |
1.5598 |
2.7789 |
| 2.6134 |
2.6123 |
2.5835 |
3.4017 |
| O4 |
1.6921 |
2.6123 |
2.6134 |
| 2.6059 |
0.9492 |
3.0498 |
| O5 |
1.6921 |
2.6134 |
2.6123 |
2.6059 |
| 3.0498 |
0.9492 |
| H6 |
2.2193 |
3.4017 |
2.5835 |
0.9492 |
3.0498 |
| 3.6750 |
| H7 |
2.2193 |
2.5835 |
3.4017 |
3.0498 |
0.9492 |
3.6750 |
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Maximum atom distance is 3.6750Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
Se1 |
O3 |
125.937 |
|
O2 |
Se1 |
O4 |
106.826 |
|
O2 |
Se1 |
O5 |
106.886 |
|
O3 |
Se1 |
O4 |
106.886 |
|
O3 |
Se1 |
O5 |
106.826 |
|
O4 |
Se1 |
O5 |
100.710 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
O4 |
H6 |
111.190 |
|
Se1 |
O5 |
H7 |
111.190 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.