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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 H2OHCOOH (Water formic acid dimer 1)
1A C1
1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1,3-4H INChIKey=BGRYVUXAGIVYCH-UHFFFAOYSA-N
PBEPBE_cp/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| O1 |
0.2461 |
0.9145 |
0.0119 |
| C2 |
0.8602 |
-0.3015 |
0.0380 |
| H3 |
0.9527 |
1.5873 |
-0.0691 |
| O4 |
-2.4316 |
-0.3340 |
-0.0696 |
| H5 |
-3.2642 |
-0.0981 |
0.3649 |
| H6 |
-1.8834 |
0.4665 |
-0.0122 |
| H7 |
0.0932 |
-1.0926 |
0.1205 |
| O8 |
2.0530 |
-0.4623 |
-0.0213 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
H3 |
O4 |
H5 |
H6 |
H7 |
O8 |
| O1 |
|
1.3626 |
0.9790 |
2.9556 |
3.6705 |
2.1762 |
2.0159 |
2.2719 |
| C2 |
1.3626 |
| 1.8941 |
3.2938 |
4.1424 |
2.8495 |
1.1050 |
1.2050 |
| H3 |
0.9790 |
1.8941 |
| 3.8916 |
4.5619 |
3.0500 |
2.8207 |
2.3268 |
| O4 |
2.9556 |
3.2938 |
3.8916 |
|
0.9683 |
0.9719 |
2.6432 |
4.4867 |
| H5 |
3.6705 |
4.1424 |
4.5619 |
0.9683 |
|
1.5388 |
3.5102 |
5.3436 |
| H6 |
2.1762 |
2.8495 |
3.0500 |
0.9719 |
1.5388 |
| 2.5210 |
4.0445 |
| H7 |
2.0159 |
1.1050 |
2.8207 |
2.6432 |
3.5102 |
2.5210 |
| 2.0635 |
| O8 |
2.2719 |
1.2050 |
2.3268 |
4.4867 |
5.3436 |
4.0445 |
2.0635 |
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Maximum atom distance is 5.3436Å
between atoms H5 and O8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.