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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
LSDA/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.1370 |
|
0.0000 |
0.0000 |
0.1370 |
| O2 |
0.0000 |
1.4370 |
0.8393 |
|
1.2256 |
-0.7502 |
0.8393 |
| O3 |
0.0000 |
-1.4370 |
0.8393 |
|
-1.2256 |
0.7502 |
0.8393 |
| O4 |
1.3603 |
0.0133 |
-0.9913 |
|
0.7215 |
1.1532 |
-0.9913 |
| O5 |
-1.3603 |
-0.0133 |
-0.9913 |
|
-0.7215 |
-1.1532 |
-0.9913 |
| H6 |
1.6244 |
-0.9245 |
-1.1139 |
|
0.0595 |
1.8681 |
-1.1139 |
| H7 |
-1.6244 |
0.9245 |
-1.1139 |
|
-0.0595 |
-1.8681 |
-1.1139 |
Atom - Atom Distances (Å)
| |
Se1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
| Se1 |
| 1.5994 |
1.5994 |
1.7674 |
1.7674 |
2.2491 |
2.2491 |
| O2 |
1.5994 |
| 2.8740 |
2.6885 |
2.7027 |
3.4685 |
2.5916 |
| O3 |
1.5994 |
2.8740 |
| 2.7027 |
2.6885 |
2.5916 |
3.4685 |
| O4 |
1.7674 |
2.6885 |
2.7027 |
| 2.7207 |
0.9820 |
3.1231 |
| O5 |
1.7674 |
2.7027 |
2.6885 |
2.7207 |
| 3.1231 |
0.9820 |
| H6 |
2.2491 |
3.4685 |
2.5916 |
0.9820 |
3.1231 |
| 3.7381 |
| H7 |
2.2491 |
2.5916 |
3.4685 |
3.1231 |
0.9820 |
3.7381 |
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Maximum atom distance is 3.7381Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
Se1 |
O3 |
127.908 |
|
O2 |
Se1 |
O4 |
105.875 |
|
O2 |
Se1 |
O5 |
106.684 |
|
O3 |
Se1 |
O4 |
106.684 |
|
O3 |
Se1 |
O5 |
105.875 |
|
O4 |
Se1 |
O5 |
100.654 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
O4 |
H6 |
106.234 |
|
Se1 |
O5 |
H7 |
106.234 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.