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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
B3LYPultrafine_cp/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.8979 |
0.4741 |
-0.0036 |
| O2 |
2.4205 |
-0.3342 |
-0.0380 |
| O3 |
-0.2531 |
0.9078 |
0.0060 |
| H4 |
3.3159 |
-0.0793 |
0.1965 |
| H5 |
-0.9437 |
1.5864 |
-0.0376 |
| C6 |
-0.8597 |
-0.3011 |
0.0207 |
| O7 |
-2.0436 |
-0.4591 |
-0.0111 |
| H8 |
-0.1034 |
-1.0910 |
0.0656 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
O7 |
H8 |
| H1 |
|
0.9632 |
2.1942 |
1.5353 |
3.0518 |
2.8645 |
4.0504 |
2.5415 |
| O2 |
0.9632 |
| 2.9483 |
0.9601 |
3.8739 |
3.2809 |
4.4659 |
2.6369 |
| O3 |
2.1942 |
2.9483 |
| 3.7079 |
0.9693 |
1.3526 |
2.2527 |
2.0053 |
| H4 |
1.5353 |
0.9601 |
3.7079 |
| 4.5798 |
4.1852 |
5.3769 |
3.5682 |
| H5 |
3.0518 |
3.8739 |
0.9693 |
4.5798 |
| 1.8903 |
2.3226 |
2.8081 |
| C6 |
2.8645 |
3.2809 |
1.3526 |
4.1852 |
1.8903 |
|
1.1948 |
1.0945 |
| O7 |
4.0504 |
4.4659 |
2.2527 |
5.3769 |
2.3226 |
1.1948 |
| 2.0419 |
| H8 |
2.5415 |
2.6369 |
2.0053 |
3.5682 |
2.8081 |
1.0945 |
2.0419 |
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Maximum atom distance is 5.3769Å
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.