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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
wB97X-D/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 |
0.1259 |
|
0.0000 |
0.0000 |
0.1259 |
| O2 |
0.0000 |
1.4256 |
0.8566 |
|
1.2319 |
0.7175 |
0.8566 |
| O3 |
0.0000 |
-1.4256 |
0.8566 |
|
-1.2319 |
-0.7175 |
0.8566 |
| O4 |
1.3360 |
-0.0071 |
-0.9916 |
|
-0.6785 |
1.1509 |
-0.9916 |
| O5 |
-1.3360 |
0.0071 |
-0.9916 |
|
0.6785 |
-1.1509 |
-0.9916 |
| H6 |
1.6540 |
-0.9203 |
-1.0609 |
|
-1.6276 |
0.9661 |
-1.0609 |
| H7 |
-1.6540 |
0.9203 |
-1.0609 |
|
1.6276 |
-0.9661 |
-1.0609 |
Atom - Atom Distances (Å)
| |
Se1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
| Se1 |
| 1.6020 |
1.6020 |
1.7418 |
1.7418 |
2.2341 |
2.2341 |
| O2 |
1.6020 |
| 2.8512 |
2.6932 |
2.6857 |
3.4519 |
2.5822 |
| O3 |
1.6020 |
2.8512 |
| 2.6857 |
2.6932 |
2.5822 |
3.4519 |
| O4 |
1.7418 |
2.6932 |
2.6857 |
| 2.6721 |
0.9694 |
3.1313 |
| O5 |
1.7418 |
2.6857 |
2.6932 |
2.6721 |
| 3.1313 |
0.9694 |
| H6 |
2.2341 |
3.4519 |
2.5822 |
0.9694 |
3.1313 |
| 3.7856 |
| H7 |
2.2341 |
2.5822 |
3.4519 |
3.1313 |
0.9694 |
3.7856 |
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Maximum atom distance is 3.7856Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
Se1 |
O3 |
125.727 |
|
O2 |
Se1 |
O4 |
107.234 |
|
O2 |
Se1 |
O5 |
106.798 |
|
O3 |
Se1 |
O4 |
106.798 |
|
O3 |
Se1 |
O5 |
107.234 |
|
O4 |
Se1 |
O5 |
100.180 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
O4 |
H6 |
107.536 |
|
Se1 |
O5 |
H7 |
107.536 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.