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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 H2SeO4 (Selenic acid)
1A C2
1910171554
InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4) INChIKey=QYHFIVBSNOWOCQ-UHFFFAOYSA-N
SVWN/6-31G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Se1 |
0.0000 |
0.0000 |
0.1273 |
|
0.0000 |
0.0000 |
0.1273 |
O2 |
0.0000 |
1.4359 |
0.8508 |
|
1.3216 |
-0.5615 |
0.8508 |
O3 |
0.0000 |
-1.4359 |
0.8508 |
|
-1.3216 |
0.5615 |
0.8508 |
O4 |
1.3431 |
-0.0344 |
-1.0033 |
|
0.4935 |
1.2496 |
-1.0033 |
O5 |
-1.3431 |
0.0344 |
-1.0033 |
|
-0.4935 |
-1.2496 |
-1.0033 |
H6 |
1.6675 |
-0.9643 |
-0.9435 |
|
-0.2354 |
1.9118 |
-0.9435 |
H7 |
-1.6675 |
0.9643 |
-0.9435 |
|
0.2354 |
-1.9118 |
-0.9435 |
Atom - Atom Distances (Å)
|
Se1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
Se1 |
| 1.6079 |
1.6079 |
1.7559 |
1.7559 |
2.2038 |
2.2038 |
O2 |
1.6079 |
| 2.8719 |
2.7209 |
2.6843 |
3.4294 |
2.4945 |
O3 |
1.6079 |
2.8719 |
| 2.6843 |
2.7209 |
2.4945 |
3.4294 |
O4 |
1.7559 |
2.7209 |
2.6843 |
| 2.6871 |
0.9866 |
3.1725 |
O5 |
1.7559 |
2.6843 |
2.7209 |
2.6871 |
| 3.1725 |
0.9866 |
H6 |
2.2038 |
3.4294 |
2.4945 |
0.9866 |
3.1725 |
| 3.8525 |
H7 |
2.2038 |
2.4945 |
3.4294 |
3.1725 |
0.9866 |
3.8525 |
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Maximum atom distance is 3.8525Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
Se1 |
O3 |
126.516 |
|
O2 |
Se1 |
O4 |
107.892 |
O2 |
Se1 |
O5 |
105.795 |
|
O3 |
Se1 |
O4 |
105.795 |
O3 |
Se1 |
O5 |
107.892 |
|
O4 |
Se1 |
O5 |
99.844 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Se1 |
O4 |
H6 |
103.356 |
|
Se1 |
O5 |
H7 |
103.356 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.