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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/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.3982 |
0.9648 |
-0.0019 |
| O2 |
-0.5770 |
1.1290 |
0.0063 |
| O3 |
1.9020 |
-0.0009 |
-0.0896 |
| C4 |
-1.2027 |
-0.0381 |
0.0085 |
| O5 |
-0.6727 |
-1.1243 |
0.0030 |
| H6 |
-2.2898 |
0.1002 |
0.0171 |
| H7 |
2.5607 |
-0.0838 |
0.6048 |
| H8 |
1.3289 |
-0.7837 |
-0.0286 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9889 |
1.7893 |
1.8891 |
2.3476 |
2.8237 |
2.4788 |
1.9810 |
| O2 |
0.9889 |
| 2.7260 |
1.3243 |
2.2554 |
1.9982 |
3.4168 |
2.7004 |
| O3 |
1.7893 |
2.7260 |
| 3.1064 |
2.8106 |
4.1944 |
0.9608 |
0.9720 |
| C4 |
1.8891 |
1.3243 |
3.1064 |
|
1.2086 |
1.0959 |
3.8107 |
2.6394 |
| O5 |
2.3476 |
2.2554 |
2.8106 |
1.2086 |
| 2.0284 |
3.4496 |
2.0307 |
| H6 |
2.8237 |
1.9982 |
4.1944 |
1.0959 |
2.0284 |
| 4.8895 |
3.7254 |
| H7 |
2.4788 |
3.4168 |
0.9608 |
3.8107 |
3.4496 |
4.8895 |
|
1.5519 |
| H8 |
1.9810 |
2.7004 |
0.9720 |
2.6394 |
2.0307 |
3.7254 |
1.5519 |
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Maximum atom distance is 4.8895Å
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.