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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
HF/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3214 |
0.9762 |
0.0052 |
|
-0.3042 |
0.9816 |
-0.0086 |
| O2 |
-0.6249 |
1.1076 |
0.0065 |
|
0.6441 |
1.0966 |
0.0009 |
| O3 |
1.9903 |
0.0097 |
-0.0694 |
|
-1.9904 |
0.0444 |
0.0466 |
| C4 |
-1.2431 |
-0.0442 |
0.0048 |
|
1.2421 |
-0.0659 |
0.0094 |
| O5 |
-0.7209 |
-1.1069 |
0.0047 |
|
0.7015 |
-1.1193 |
0.0032 |
| H6 |
-2.3194 |
0.0895 |
0.0040 |
|
2.3205 |
0.0491 |
0.0225 |
| H7 |
2.7722 |
-0.0695 |
0.4472 |
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-2.7676 |
-0.0212 |
-0.4789 |
| H8 |
1.5285 |
-0.8142 |
-0.0200 |
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-1.5426 |
-0.7874 |
0.0023 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9553 |
1.9300 |
1.8678 |
2.3292 |
2.7857 |
2.7010 |
2.1594 |
| O2 |
0.9553 |
| 2.8373 |
1.3073 |
2.2166 |
1.9769 |
3.6221 |
2.8863 |
| O3 |
1.9300 |
2.8373 |
| 3.2347 |
2.9330 |
4.3110 |
0.9405 |
0.9457 |
| C4 |
1.8678 |
1.3073 |
3.2347 |
|
1.1841 |
1.0846 |
4.0397 |
2.8767 |
| O5 |
2.3292 |
2.2166 |
2.9330 |
1.1841 |
| 1.9967 |
3.6706 |
2.2685 |
| H6 |
2.7857 |
1.9769 |
4.3110 |
1.0846 |
1.9967 |
| 5.1133 |
3.9527 |
| H7 |
2.7010 |
3.6221 |
0.9405 |
4.0397 |
3.6706 |
5.1133 |
|
1.5230 |
| H8 |
2.1594 |
2.8863 |
0.9457 |
2.8767 |
2.2685 |
3.9527 |
1.5230 |
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Maximum atom distance is 5.1133Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
125.603 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
110.317 |
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H1 |
O3 |
H7 |
137.719 |
|
H1 |
O3 |
H8 |
90.689 |
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O2 |
H1 |
O3 |
157.736 |
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O2 |
C4 |
H6 |
111.140 |
|
O5 |
C4 |
H6 |
123.257 |
|
H7 |
O3 |
H8 |
107.689 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.