return to home page 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

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
Maximum atom distance is 3.7381Å between atoms H6 and H7.
picture of Selenic acid
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.