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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
PBEPBE_cp_opt/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.5794 |
0.9243 |
-0.0043 |
|
-0.5610 |
0.9356 |
-0.0048 |
| O2 |
-0.4850 |
1.1650 |
0.0102 |
|
0.5080 |
1.1553 |
-0.0018 |
| O3 |
1.7443 |
-0.0173 |
-0.0909 |
|
-1.7455 |
0.0171 |
0.0624 |
| C4 |
-1.1540 |
-0.0099 |
0.0076 |
|
1.1536 |
-0.0327 |
0.0113 |
| O5 |
-0.6298 |
-1.1530 |
0.0057 |
|
0.6069 |
-1.1652 |
0.0042 |
| H6 |
-2.2441 |
0.1606 |
0.0103 |
|
2.2467 |
0.1163 |
0.0264 |
| H7 |
2.4562 |
-0.1561 |
0.5980 |
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-2.4487 |
-0.1076 |
-0.6381 |
| H8 |
1.0964 |
-0.8280 |
-0.0494 |
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-1.1132 |
-0.8062 |
0.0312 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0913 |
1.5004 |
1.9691 |
2.4036 |
2.9249 |
2.2478 |
1.8275 |
| O2 |
1.0913 |
| 2.5254 |
1.3521 |
2.3225 |
2.0256 |
3.2774 |
2.5449 |
| O3 |
1.5004 |
2.5254 |
| 2.9000 |
2.6335 |
3.9936 |
1.0003 |
1.0386 |
| C4 |
1.9691 |
1.3521 |
2.9000 |
|
1.2575 |
1.1033 |
3.6611 |
2.3951 |
| O5 |
2.4036 |
2.3225 |
2.6335 |
1.2575 |
| 2.0812 |
3.2966 |
1.7573 |
| H6 |
2.9249 |
2.0256 |
3.9936 |
1.1033 |
2.0812 |
| 4.7474 |
3.4842 |
| H7 |
2.2478 |
3.2774 |
1.0003 |
3.6611 |
3.2966 |
4.7474 |
| 1.6491 |
| H8 |
1.8275 |
2.5449 |
1.0386 |
2.3951 |
1.7573 |
3.4842 |
1.6491 |
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Maximum atom distance is 4.7474Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
125.706 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
106.911 |
|
H1 |
O3 |
H7 |
126.861 |
|
H1 |
O3 |
H8 |
90.183 |
|
O2 |
H1 |
O3 |
153.691 |
|
O2 |
C4 |
H6 |
110.765 |
|
O5 |
C4 |
H6 |
123.529 |
|
H7 |
O3 |
H8 |
107.945 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.