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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
MP2/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.4046 |
0.9673 |
0.0332 |
|
-0.3850 |
0.9751 |
-0.0382 |
| O2 |
-0.5663 |
1.1339 |
0.0115 |
|
0.5885 |
1.1226 |
-0.0039 |
| O3 |
1.8868 |
0.0163 |
-0.0711 |
|
-1.8869 |
0.0534 |
0.0468 |
| C4 |
-1.1922 |
-0.0349 |
-0.0035 |
|
1.1911 |
-0.0583 |
0.0189 |
| O5 |
-0.6747 |
-1.1354 |
0.0250 |
|
0.6525 |
-1.1484 |
-0.0166 |
| H6 |
-2.2770 |
0.1146 |
-0.0419 |
|
2.2781 |
0.0699 |
0.0713 |
| H7 |
2.4836 |
-0.2301 |
0.6358 |
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-2.4793 |
-0.1813 |
-0.6679 |
| H8 |
1.3753 |
-0.7610 |
-0.3292 |
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-1.3941 |
-0.7339 |
0.3112 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9853 |
1.7642 |
1.8856 |
2.3636 |
2.8149 |
2.4738 |
2.0152 |
| O2 |
0.9853 |
| 2.6969 |
1.3260 |
2.2719 |
1.9921 |
3.3989 |
2.7343 |
| O3 |
1.7642 |
2.6969 |
| 3.0802 |
2.8102 |
4.1651 |
0.9574 |
0.9657 |
| C4 |
1.8856 |
1.3260 |
3.0802 |
|
1.2164 |
1.0958 |
3.7361 |
2.6880 |
| O5 |
2.3636 |
2.2719 |
2.8102 |
1.2164 |
| 2.0334 |
3.3418 |
2.1137 |
| H6 |
2.8149 |
1.9921 |
4.1651 |
1.0958 |
2.0334 |
| 4.8210 |
3.7668 |
| H7 |
2.4738 |
3.3989 |
0.9574 |
3.7361 |
3.3418 |
4.8210 |
|
1.5626 |
| H8 |
2.0152 |
2.7343 |
0.9657 |
2.6880 |
2.1137 |
3.7668 |
1.5626 |
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Maximum atom distance is 4.8210Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
126.611 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
108.444 |
|
H1 |
O3 |
H7 |
128.229 |
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H1 |
O3 |
H8 |
90.268 |
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O2 |
H1 |
O3 |
156.594 |
|
O2 |
C4 |
H6 |
110.330 |
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O5 |
C4 |
H6 |
123.059 |
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H7 |
O3 |
H8 |
108.684 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.