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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
CID/3-21G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Se1 |
0.0000 |
0.0000 |
0.1326 |
|
0.0000 |
0.0000 |
0.1326 |
O2 |
0.0000 |
1.4434 |
0.8437 |
|
1.3048 |
0.6171 |
0.8437 |
O3 |
0.0000 |
-1.4434 |
0.8437 |
|
-1.3048 |
-0.6171 |
0.8437 |
O4 |
1.3370 |
-0.0067 |
-0.9858 |
|
-0.5777 |
1.2058 |
-0.9858 |
O5 |
-1.3370 |
0.0067 |
-0.9858 |
|
0.5777 |
-1.2058 |
-0.9858 |
H6 |
1.6676 |
-0.9274 |
-1.1166 |
|
-1.5513 |
1.1110 |
-1.1166 |
H7 |
-1.6676 |
0.9274 |
-1.1166 |
|
1.5513 |
-1.1110 |
-1.1166 |
Atom - Atom Distances (Å)
|
Se1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
Se1 |
| 1.6090 |
1.6090 |
1.7431 |
1.7431 |
2.2807 |
2.2807 |
O2 |
1.6090 |
| 2.8867 |
2.6902 |
2.6830 |
3.4991 |
2.6249 |
O3 |
1.6090 |
2.8867 |
| 2.6830 |
2.6902 |
2.6249 |
3.4991 |
O4 |
1.7431 |
2.6902 |
2.6830 |
| 2.6741 |
0.9869 |
3.1492 |
O5 |
1.7431 |
2.6830 |
2.6902 |
2.6741 |
| 3.1492 |
0.9869 |
H6 |
2.2807 |
3.4991 |
2.6249 |
0.9869 |
3.1492 |
| 3.8163 |
H7 |
2.2807 |
2.6249 |
3.4991 |
3.1492 |
0.9869 |
3.8163 |
|
Maximum atom distance is 3.8163Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
Se1 |
O3 |
127.544 |
|
O2 |
Se1 |
O4 |
106.679 |
O2 |
Se1 |
O5 |
106.266 |
|
O3 |
Se1 |
O4 |
106.266 |
O3 |
Se1 |
O5 |
106.679 |
|
O4 |
Se1 |
O5 |
100.179 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Se1 |
O4 |
H6 |
110.216 |
|
Se1 |
O5 |
H7 |
110.216 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.