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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/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.5848 |
0.9116 |
-0.0555 |
|
-0.5691 |
0.9219 |
0.0472 |
| O2 |
-0.4610 |
1.1522 |
-0.0034 |
|
0.4815 |
1.1437 |
0.0114 |
| O3 |
1.7270 |
-0.0365 |
-0.0915 |
|
-1.7286 |
-0.0055 |
0.0650 |
| C4 |
-1.1378 |
0.0028 |
0.0219 |
|
1.1378 |
-0.0177 |
-0.0044 |
| O5 |
-0.6231 |
-1.1374 |
-0.0031 |
|
0.6024 |
-1.1484 |
0.0118 |
| H6 |
-2.2179 |
0.1571 |
0.0687 |
|
2.2211 |
0.1173 |
-0.0344 |
| H7 |
2.2542 |
-0.0959 |
0.7471 |
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-2.2438 |
-0.0550 |
-0.7818 |
| H8 |
1.0616 |
-0.8158 |
-0.1069 |
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-1.0776 |
-0.7967 |
0.0899 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0743 |
1.4849 |
1.9491 |
2.3791 |
2.9051 |
2.1086 |
1.7928 |
| O2 |
1.0743 |
| 2.4916 |
1.3341 |
2.2953 |
2.0204 |
3.0811 |
2.4904 |
| O3 |
1.4849 |
2.4916 |
| 2.8673 |
2.5967 |
3.9529 |
0.9924 |
1.0249 |
| C4 |
1.9491 |
1.3341 |
2.8673 |
|
1.2512 |
1.0921 |
3.4700 |
2.3503 |
| O5 |
2.3791 |
2.2953 |
2.5967 |
1.2512 |
| 2.0553 |
3.1506 |
1.7182 |
| H6 |
2.9051 |
2.0204 |
3.9529 |
1.0921 |
2.0553 |
| 4.5303 |
3.4253 |
| H7 |
2.1086 |
3.0811 |
0.9924 |
3.4700 |
3.1506 |
4.5303 |
| 1.6340 |
| H8 |
1.7928 |
2.4904 |
1.0249 |
2.3503 |
1.7182 |
3.4253 |
1.6340 |
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Maximum atom distance is 4.5303Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
125.171 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
107.566 |
|
H1 |
O3 |
H7 |
115.237 |
|
H1 |
O3 |
H8 |
89.226 |
|
O2 |
H1 |
O3 |
153.245 |
|
O2 |
C4 |
H6 |
112.384 |
|
O5 |
C4 |
H6 |
122.445 |
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H7 |
O3 |
H8 |
108.180 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.