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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
PBEPBEultrafine/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.4453 |
0.9513 |
-0.0047 |
|
-0.4294 |
0.9586 |
-0.0031 |
| O2 |
-0.5490 |
1.1453 |
0.0053 |
|
0.5681 |
1.1359 |
0.0044 |
| O3 |
1.8550 |
-0.0076 |
-0.0926 |
|
-1.8562 |
0.0235 |
0.0600 |
| C4 |
-1.1875 |
-0.0282 |
0.0097 |
|
1.1868 |
-0.0480 |
0.0112 |
| O5 |
-0.6574 |
-1.1401 |
0.0035 |
|
0.6382 |
-1.1510 |
0.0080 |
| H6 |
-2.2854 |
0.1166 |
0.0208 |
|
2.2871 |
0.0783 |
0.0193 |
| H7 |
2.5022 |
-0.0736 |
0.6309 |
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-2.4916 |
-0.0318 |
-0.6748 |
| H8 |
1.2739 |
-0.8059 |
-0.0345 |
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-1.2876 |
-0.7844 |
0.0121 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0132 |
1.7072 |
1.9041 |
2.3643 |
2.8556 |
2.3843 |
1.9429 |
| O2 |
1.0132 |
| 2.6680 |
1.3359 |
2.2879 |
2.0183 |
3.3447 |
2.6705 |
| O3 |
1.7072 |
2.6680 |
| 3.0443 |
2.7575 |
4.1439 |
0.9730 |
0.9891 |
| C4 |
1.9041 |
1.3359 |
3.0443 |
|
1.2319 |
1.1075 |
3.7419 |
2.5817 |
| O5 |
2.3643 |
2.2879 |
2.7575 |
1.2319 |
| 2.0567 |
3.3932 |
1.9603 |
| H6 |
2.8556 |
2.0183 |
4.1439 |
1.1075 |
2.0567 |
| 4.8301 |
3.6773 |
| H7 |
2.3843 |
3.3447 |
0.9730 |
3.7419 |
3.3932 |
4.8301 |
|
1.5773 |
| H8 |
1.9429 |
2.6705 |
0.9891 |
2.5817 |
1.9603 |
3.6773 |
1.5773 |
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Maximum atom distance is 4.8301Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
125.960 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
107.511 |
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H1 |
O3 |
H7 |
123.299 |
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H1 |
O3 |
H8 |
88.001 |
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O2 |
H1 |
O3 |
156.707 |
|
O2 |
C4 |
H6 |
111.041 |
|
O5 |
C4 |
H6 |
122.999 |
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H7 |
O3 |
H8 |
107.002 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.