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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
B3LYP_cp/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.8962 |
0.4723 |
-0.0077 |
| O2 |
2.4229 |
-0.3333 |
-0.0434 |
| O3 |
-0.2526 |
0.9069 |
0.0063 |
| H4 |
3.3075 |
-0.0820 |
0.2325 |
| H5 |
-0.9423 |
1.5863 |
-0.0401 |
| C6 |
-0.8605 |
-0.3013 |
0.0221 |
| O7 |
-2.0445 |
-0.4582 |
-0.0112 |
| H8 |
-0.1051 |
-1.0919 |
0.0695 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
O7 |
H8 |
| H1 |
|
0.9632 |
2.1923 |
1.5352 |
3.0495 |
2.8634 |
4.0491 |
2.5412 |
| O2 |
0.9632 |
| 2.9494 |
0.9601 |
3.8743 |
3.2843 |
4.4693 |
2.6418 |
| O3 |
2.1923 |
2.9494 |
| 3.7018 |
0.9693 |
1.3527 |
2.2527 |
2.0053 |
| H4 |
1.5352 |
0.9601 |
3.7018 |
| 4.5737 |
4.1791 |
5.3708 |
3.5627 |
| H5 |
3.0495 |
3.8743 |
0.9693 |
4.5737 |
| 1.8904 |
2.3228 |
2.8082 |
| C6 |
2.8634 |
3.2843 |
1.3527 |
4.1791 |
1.8904 |
|
1.1948 |
1.0945 |
| O7 |
4.0491 |
4.4693 |
2.2527 |
5.3708 |
2.3228 |
1.1948 |
| 2.0419 |
| H8 |
2.5412 |
2.6418 |
2.0053 |
3.5627 |
2.8082 |
1.0945 |
2.0419 |
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Maximum atom distance is 5.3708Å
between atoms H4 and O7.
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.