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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
MP2_cp_opt/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3777 |
0.9542 |
0.0071 |
|
-0.3605 |
0.9608 |
-0.0113 |
| O2 |
-0.5887 |
1.1330 |
0.0081 |
|
0.6089 |
1.1223 |
-0.0012 |
| O3 |
1.9193 |
0.0047 |
-0.0908 |
|
-1.9198 |
0.0390 |
0.0688 |
| C4 |
-1.2108 |
-0.0399 |
0.0060 |
|
1.2099 |
-0.0615 |
0.0079 |
| O5 |
-0.6775 |
-1.1312 |
0.0044 |
|
0.6572 |
-1.1431 |
0.0032 |
| H6 |
-2.2942 |
0.1005 |
0.0060 |
|
2.2956 |
0.0595 |
0.0203 |
| H7 |
2.5866 |
-0.0795 |
0.5915 |
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-2.5806 |
-0.0334 |
-0.6211 |
| H8 |
1.3710 |
-0.7880 |
-0.0144 |
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-1.3849 |
-0.7634 |
-0.0014 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9829 |
1.8132 |
1.8739 |
2.3372 |
2.8050 |
2.5079 |
2.0056 |
| O2 |
0.9829 |
| 2.7519 |
1.3277 |
2.2660 |
1.9937 |
3.4487 |
2.7443 |
| O3 |
1.8132 |
2.7519 |
| 3.1319 |
2.8359 |
4.2157 |
0.9581 |
0.9669 |
| C4 |
1.8739 |
1.3277 |
3.1319 |
|
1.2146 |
1.0925 |
3.8425 |
2.6881 |
| O5 |
2.3372 |
2.2660 |
2.8359 |
1.2146 |
| 2.0324 |
3.4792 |
2.0771 |
| H6 |
2.8050 |
1.9937 |
4.2157 |
1.0925 |
2.0324 |
| 4.9191 |
3.7714 |
| H7 |
2.5079 |
3.4487 |
0.9581 |
3.8425 |
3.4792 |
4.9191 |
|
1.5319 |
| H8 |
2.0056 |
2.7443 |
0.9669 |
2.6881 |
2.0771 |
3.7714 |
1.5319 |
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Maximum atom distance is 4.9191Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
126.017 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
107.455 |
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H1 |
O3 |
H7 |
126.854 |
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H1 |
O3 |
H8 |
86.729 |
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O2 |
H1 |
O3 |
158.647 |
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O2 |
C4 |
H6 |
110.553 |
|
O5 |
C4 |
H6 |
123.430 |
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H7 |
O3 |
H8 |
105.467 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.