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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/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.9011 |
0.4736 |
-0.0024 |
| O2 |
2.4379 |
-0.3360 |
-0.0591 |
| O3 |
-0.2470 |
0.9139 |
0.0090 |
| H4 |
3.3014 |
-0.0898 |
0.3070 |
| H5 |
-0.9543 |
1.5889 |
-0.0576 |
| C6 |
-0.8653 |
-0.3027 |
0.0315 |
| O7 |
-2.0605 |
-0.4604 |
-0.0170 |
| H8 |
-0.0998 |
-1.0964 |
0.1001 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
O7 |
H8 |
| H1 |
|
0.9730 |
2.1928 |
1.5407 |
3.0660 |
2.8735 |
4.0703 |
2.5454 |
| O2 |
0.9730 |
| 2.9623 |
0.9696 |
3.9003 |
3.3047 |
4.5003 |
2.6540 |
| O3 |
2.1928 |
2.9623 |
| 3.6996 |
0.9800 |
1.3648 |
2.2755 |
2.0177 |
| H4 |
1.5407 |
0.9696 |
3.6996 |
| 4.5893 |
4.1812 |
5.3844 |
3.5530 |
| H5 |
3.0660 |
3.9003 |
0.9800 |
4.5893 |
| 1.8958 |
2.3292 |
2.8224 |
| C6 |
2.8735 |
3.3047 |
1.3648 |
4.1812 |
1.8958 |
|
1.2065 |
1.1048 |
| O7 |
4.0703 |
4.5003 |
2.2755 |
5.3844 |
2.3292 |
1.2065 |
| 2.0645 |
| H8 |
2.5454 |
2.6540 |
2.0177 |
3.5530 |
2.8224 |
1.1048 |
2.0645 |
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Maximum atom distance is 5.3844Å
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.