|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
CCSD(T)/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 |
0.1314 |
|
0.0000 |
0.0000 |
0.1314 |
O2 |
0.0000 |
1.4399 |
0.8554 |
|
1.2777 |
0.6639 |
0.8554 |
O3 |
0.0000 |
-1.4399 |
0.8554 |
|
-1.2777 |
-0.6639 |
0.8554 |
O4 |
1.3484 |
-0.0040 |
-1.0010 |
|
-0.6253 |
1.1946 |
-1.0010 |
O5 |
-1.3484 |
0.0040 |
-1.0010 |
|
0.6253 |
-1.1946 |
-1.0010 |
H6 |
1.6303 |
-0.9416 |
-1.0685 |
|
-1.5872 |
1.0125 |
-1.0685 |
H7 |
-1.6303 |
0.9416 |
-1.0685 |
|
1.5872 |
-1.0125 |
-1.0685 |
Atom - Atom Distances (Å)
|
Se1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
Se1 |
| 1.6116 |
1.6116 |
1.7608 |
1.7608 |
2.2325 |
2.2325 |
O2 |
1.6116 |
| 2.8797 |
2.7109 |
2.7066 |
3.4685 |
2.5705 |
O3 |
1.6116 |
2.8797 |
| 2.7066 |
2.7109 |
2.5705 |
3.4685 |
O4 |
1.7608 |
2.7109 |
2.7066 |
| 2.6968 |
0.9814 |
3.1259 |
O5 |
1.7608 |
2.7066 |
2.7109 |
2.6968 |
| 3.1259 |
0.9814 |
H6 |
2.2325 |
3.4685 |
2.5705 |
0.9814 |
3.1259 |
| 3.7653 |
H7 |
2.2325 |
2.5705 |
3.4685 |
3.1259 |
0.9814 |
3.7653 |
|
Maximum atom distance is 3.7653Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
Se1 |
O3 |
126.612 |
|
O2 |
Se1 |
O4 |
106.914 |
O2 |
Se1 |
O5 |
106.670 |
|
O3 |
Se1 |
O4 |
106.670 |
O3 |
Se1 |
O5 |
106.914 |
|
O4 |
Se1 |
O5 |
99.953 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Se1 |
O4 |
H6 |
105.450 |
|
Se1 |
O5 |
H7 |
105.450 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.