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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_opt/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.5448 |
0.9266 |
0.0005 |
|
-0.5259 |
0.9374 |
-0.0084 |
| O2 |
-0.4775 |
1.1523 |
0.0086 |
|
0.5006 |
1.1425 |
-0.0008 |
| O3 |
1.7885 |
-0.0297 |
-0.0717 |
|
-1.7896 |
0.0064 |
0.0443 |
| C4 |
-1.1793 |
0.0022 |
0.0055 |
|
1.1790 |
-0.0216 |
0.0125 |
| O5 |
-0.6946 |
-1.1374 |
0.0064 |
|
0.6716 |
-1.1512 |
0.0037 |
| H6 |
-2.2527 |
0.2127 |
0.0044 |
|
2.2563 |
0.1673 |
0.0301 |
| H7 |
2.6142 |
-0.1630 |
0.4560 |
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-2.6097 |
-0.1102 |
-0.4960 |
| H8 |
1.2375 |
-0.8714 |
-0.0401 |
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-1.2553 |
-0.8463 |
0.0208 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0469 |
1.5705 |
1.9563 |
2.4075 |
2.8871 |
2.3827 |
1.9273 |
| O2 |
1.0469 |
| 2.5570 |
1.3474 |
2.3000 |
2.0086 |
3.3895 |
2.6531 |
| O3 |
1.5705 |
2.5570 |
| 2.9690 |
2.7201 |
4.0492 |
0.9889 |
1.0065 |
| C4 |
1.9563 |
1.3474 |
2.9690 |
|
1.2384 |
1.0939 |
3.8237 |
2.5702 |
| O5 |
2.4075 |
2.3000 |
2.7201 |
1.2384 |
| 2.0617 |
3.4785 |
1.9509 |
| H6 |
2.8871 |
2.0086 |
4.0492 |
1.0939 |
2.0617 |
| 4.9022 |
3.6550 |
| H7 |
2.3827 |
3.3895 |
0.9889 |
3.8237 |
3.4785 |
4.9022 |
| 1.6258 |
| H8 |
1.9273 |
2.6531 |
1.0065 |
2.5702 |
1.9509 |
3.6550 |
1.6258 |
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Maximum atom distance is 4.9022Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
125.567 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
108.939 |
|
H1 |
O3 |
H7 |
135.950 |
|
H1 |
O3 |
H8 |
94.258 |
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O2 |
H1 |
O3 |
154.810 |
|
O2 |
C4 |
H6 |
110.296 |
|
O5 |
C4 |
H6 |
124.137 |
|
H7 |
O3 |
H8 |
109.124 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.