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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 HCOOHH2O (Formic acid water dimer)
1A C1
1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1H,3H2 INChIKey=BPUQYVNUHKNCFS-UHFFFAOYSA-N
B3LYP_cp/6-31+G**
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.4091 |
0.9683 |
-0.0030 |
| O2 |
-0.5708 |
1.1348 |
0.0058 |
| O3 |
1.8867 |
-0.0011 |
-0.0847 |
| C4 |
-1.2035 |
-0.0344 |
0.0085 |
| O5 |
-0.6718 |
-1.1316 |
0.0038 |
| H6 |
-2.2928 |
0.1062 |
0.0168 |
| H7 |
2.5991 |
-0.0685 |
0.5624 |
| H8 |
1.3535 |
-0.8164 |
-0.0267 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9940 |
1.7691 |
1.8989 |
2.3618 |
2.8361 |
2.4881 |
2.0193 |
| O2 |
0.9940 |
| 2.7088 |
1.3294 |
2.2687 |
2.0058 |
3.4360 |
2.7407 |
| O3 |
1.7691 |
2.7088 |
| 3.0918 |
2.7985 |
4.1820 |
0.9648 |
0.9758 |
| C4 |
1.8989 |
1.3294 |
3.0918 |
|
1.2193 |
1.0983 |
3.8429 |
2.6742 |
| O5 |
2.3618 |
2.2687 |
2.7985 |
1.2193 |
| 2.0396 |
3.4844 |
2.0500 |
| H6 |
2.8361 |
2.0058 |
4.1820 |
1.0983 |
2.0396 |
| 4.9253 |
3.7615 |
| H7 |
2.4881 |
3.4360 |
0.9648 |
3.8429 |
3.4844 |
4.9253 |
|
1.5677 |
| H8 |
2.0193 |
2.7407 |
0.9758 |
2.6742 |
2.0500 |
3.7615 |
1.5677 |
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Maximum atom distance is 4.9253Å
between atoms H6 and H7.
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.