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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/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.4088 |
0.9688 |
-0.0007 |
|
-0.3876 |
0.9775 |
-0.0059 |
| O2 |
-0.5712 |
1.1348 |
0.0062 |
|
0.5957 |
1.1221 |
0.0033 |
| O3 |
1.8865 |
-0.0008 |
-0.0846 |
|
-1.8872 |
0.0402 |
0.0537 |
| C4 |
-1.2036 |
-0.0346 |
0.0079 |
|
1.2025 |
-0.0607 |
0.0119 |
| O5 |
-0.6716 |
-1.1316 |
0.0043 |
|
0.6468 |
-1.1460 |
0.0066 |
| H6 |
-2.2929 |
0.1057 |
0.0142 |
|
2.2945 |
0.0559 |
0.0235 |
| H7 |
2.6022 |
-0.0694 |
0.5587 |
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-2.5936 |
-0.0130 |
-0.6013 |
| H8 |
1.3539 |
-0.8163 |
-0.0262 |
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-1.3716 |
-0.7867 |
0.0038 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9940 |
1.7694 |
1.8991 |
2.3621 |
2.8362 |
2.4903 |
2.0200 |
| O2 |
0.9940 |
| 2.7088 |
1.3294 |
2.2687 |
2.0058 |
3.4389 |
2.7411 |
| O3 |
1.7694 |
2.7088 |
| 3.0916 |
2.7983 |
4.1818 |
0.9648 |
0.9757 |
| C4 |
1.8991 |
1.3294 |
3.0916 |
|
1.2192 |
1.0983 |
3.8456 |
2.6745 |
| O5 |
2.3621 |
2.2687 |
2.7983 |
1.2192 |
| 2.0395 |
3.4862 |
2.0501 |
| H6 |
2.8362 |
2.0058 |
4.1818 |
1.0983 |
2.0395 |
| 4.9284 |
3.7617 |
| H7 |
2.4903 |
3.4389 |
0.9648 |
3.8456 |
3.4862 |
4.9284 |
|
1.5679 |
| H8 |
2.0200 |
2.7411 |
0.9757 |
2.6745 |
2.0501 |
3.7617 |
1.5679 |
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Maximum atom distance is 4.9284Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
125.727 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
108.792 |
|
H1 |
O3 |
H7 |
128.817 |
|
H1 |
O3 |
H8 |
89.965 |
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O2 |
H1 |
O3 |
156.235 |
|
O2 |
C4 |
H6 |
111.064 |
|
O5 |
C4 |
H6 |
123.209 |
|
H7 |
O3 |
H8 |
107.789 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.