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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
B2PLYP=FULLultrafine/cc-pVDZ
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.4382 |
0.9246 |
-0.0415 |
| O2 |
-0.5384 |
1.1363 |
-0.0037 |
| O3 |
1.8738 |
-0.0119 |
-0.0907 |
| C4 |
-1.1814 |
-0.0237 |
0.0195 |
| O5 |
-0.6654 |
-1.1291 |
-0.0041 |
| H6 |
-2.2756 |
0.1319 |
0.0634 |
| H7 |
2.3003 |
-0.0986 |
0.7735 |
| H8 |
1.2650 |
-0.7773 |
-0.1242 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0000 |
1.7148 |
1.8777 |
2.3317 |
2.8292 |
2.2756 |
1.8939 |
| O2 |
1.0000 |
| 2.6729 |
1.3264 |
2.2689 |
2.0078 |
3.1917 |
2.6322 |
| O3 |
1.7148 |
2.6729 |
| 3.0572 |
2.7754 |
4.1548 |
0.9676 |
0.9785 |
| C4 |
1.8777 |
1.3264 |
3.0572 |
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1.2202 |
1.1062 |
3.5631 |
2.5639 |
| O5 |
2.3317 |
2.2689 |
2.7754 |
1.2202 |
| 2.0464 |
3.2344 |
1.9659 |
| H6 |
2.8292 |
2.0078 |
4.1548 |
1.1062 |
2.0464 |
| 4.6364 |
3.6604 |
| H7 |
2.2756 |
3.1917 |
0.9676 |
3.5631 |
3.2344 |
4.6364 |
|
1.5291 |
| H8 |
1.8939 |
2.6322 |
0.9785 |
2.5639 |
1.9659 |
3.6604 |
1.5291 |
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Maximum atom distance is 4.6364Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
125.941 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
106.794 |
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H1 |
O3 |
H7 |
113.100 |
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H1 |
O3 |
H8 |
84.681 |
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O2 |
H1 |
O3 |
159.119 |
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O2 |
C4 |
H6 |
110.933 |
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O5 |
C4 |
H6 |
123.126 |
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H7 |
O3 |
H8 |
103.572 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.