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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
B3LYP/aug-cc-pVTZ
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Se1 |
0.0000 |
0.0000 |
0.1297 |
|
0.0000 |
0.0000 |
0.1297 |
O2 |
0.0000 |
1.4230 |
0.8581 |
|
1.2809 |
-0.6199 |
0.8581 |
O3 |
0.0000 |
-1.4230 |
0.8581 |
|
-1.2809 |
0.6199 |
0.8581 |
O4 |
1.3524 |
0.0217 |
-0.9933 |
|
0.6087 |
1.2078 |
-0.9933 |
O5 |
-1.3524 |
-0.0217 |
-0.9933 |
|
-0.6087 |
-1.2078 |
-0.9933 |
H6 |
1.6372 |
-0.8967 |
-1.1235 |
|
-0.0939 |
1.8643 |
-1.1235 |
H7 |
-1.6372 |
0.8967 |
-1.1235 |
|
0.0939 |
-1.8643 |
-1.1235 |
Atom - Atom Distances (Å)
|
Se1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
Se1 |
| 1.5986 |
1.5986 |
1.7580 |
1.7580 |
2.2484 |
2.2484 |
O2 |
1.5986 |
| 2.8461 |
2.6870 |
2.7099 |
3.4624 |
2.6238 |
O3 |
1.5986 |
2.8461 |
| 2.7099 |
2.6870 |
2.6238 |
3.4624 |
O4 |
1.7580 |
2.6870 |
2.7099 |
| 2.7051 |
0.9704 |
3.1177 |
O5 |
1.7580 |
2.7099 |
2.6870 |
2.7051 |
| 3.1177 |
0.9704 |
H6 |
2.2484 |
3.4624 |
2.6238 |
0.9704 |
3.1177 |
| 3.7333 |
H7 |
2.2484 |
2.6238 |
3.4624 |
3.1177 |
0.9704 |
3.7333 |
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Maximum atom distance is 3.7333Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
Se1 |
O3 |
125.793 |
|
O2 |
Se1 |
O4 |
106.263 |
O2 |
Se1 |
O5 |
107.581 |
|
O3 |
Se1 |
O4 |
107.581 |
O3 |
Se1 |
O5 |
106.263 |
|
O4 |
Se1 |
O5 |
100.593 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Se1 |
O4 |
H6 |
107.449 |
|
Se1 |
O5 |
H7 |
107.449 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.