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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
B3LYPultrafine_cp/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.3976 |
0.9656 |
-0.0010 |
| O2 |
-0.5776 |
1.1290 |
0.0064 |
| O3 |
1.9019 |
-0.0003 |
-0.0895 |
| C4 |
-1.2027 |
-0.0385 |
0.0084 |
| O5 |
-0.6721 |
-1.1244 |
0.0032 |
| H6 |
-2.2899 |
0.0992 |
0.0164 |
| H7 |
2.5618 |
-0.0850 |
0.6036 |
| H8 |
1.3287 |
-0.7831 |
-0.0294 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9888 |
1.7899 |
1.8892 |
2.3478 |
2.8238 |
2.4805 |
1.9813 |
| O2 |
0.9888 |
| 2.7263 |
1.3243 |
2.2553 |
1.9981 |
3.4185 |
2.7002 |
| O3 |
1.7899 |
2.7263 |
| 3.1064 |
2.8103 |
4.1943 |
0.9608 |
0.9721 |
| C4 |
1.8892 |
1.3243 |
3.1064 |
|
1.2086 |
1.0959 |
3.8115 |
2.6388 |
| O5 |
2.3478 |
2.2553 |
2.8103 |
1.2086 |
| 2.0284 |
3.4494 |
2.0299 |
| H6 |
2.8238 |
1.9981 |
4.1943 |
1.0959 |
2.0284 |
| 4.8905 |
3.7248 |
| H7 |
2.4805 |
3.4185 |
0.9608 |
3.8115 |
3.4494 |
4.8905 |
|
1.5519 |
| H8 |
1.9813 |
2.7002 |
0.9721 |
2.6388 |
2.0299 |
3.7248 |
1.5519 |
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Maximum atom distance is 4.8905Å
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.