|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for HCOOHH2O (Formic acid water dimer)
1A C1
1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1H,3H2 INChIKey=BPUQYVNUHKNCFS-UHFFFAOYSA-N
PBEPBEultrafine_cp/6-31G*
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.4682 |
0.9342 |
-0.0443 |
| O2 |
-0.5341 |
1.1467 |
-0.0039 |
| O3 |
1.8501 |
-0.0163 |
-0.0951 |
| C4 |
-1.1679 |
-0.0239 |
0.0175 |
| O5 |
-0.6448 |
-1.1398 |
-0.0020 |
| H6 |
-2.2664 |
0.1211 |
0.0581 |
| H7 |
2.2319 |
-0.0602 |
0.8049 |
| H8 |
1.2043 |
-0.7760 |
-0.1160 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0253 |
1.6780 |
1.8970 |
2.3542 |
2.8548 |
2.1956 |
1.8633 |
| O2 |
1.0253 |
| 2.6543 |
1.3314 |
2.2893 |
2.0142 |
3.1243 |
2.5945 |
| O3 |
1.6780 |
2.6543 |
| 3.0201 |
2.7377 |
4.1216 |
0.9787 |
0.9973 |
| C4 |
1.8970 |
1.3314 |
3.0201 |
|
1.2326 |
1.1088 |
3.4900 |
2.4922 |
| O5 |
2.3542 |
2.2893 |
2.7377 |
1.2326 |
| 2.0551 |
3.1768 |
1.8880 |
| H6 |
2.8548 |
2.0142 |
4.1216 |
1.1088 |
2.0551 |
| 4.5636 |
3.5890 |
| H7 |
2.1956 |
3.1243 |
0.9787 |
3.4900 |
3.1768 |
4.5636 |
|
1.5545 |
| H8 |
1.8633 |
2.5945 |
0.9973 |
2.4922 |
1.8880 |
3.5890 |
1.5545 |
|
Maximum atom distance is 4.5636Å
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.