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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/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3138 |
0.9835 |
0.0033 |
|
-0.2955 |
0.9892 |
0.0003 |
| O2 |
-0.6330 |
1.1061 |
0.0066 |
|
0.6532 |
1.0942 |
0.0137 |
| O3 |
1.9885 |
0.0145 |
-0.0715 |
|
-1.9870 |
0.0514 |
-0.0927 |
| C4 |
-1.2397 |
-0.0498 |
0.0054 |
|
1.2384 |
-0.0728 |
0.0186 |
| O5 |
-0.7084 |
-1.1064 |
0.0041 |
|
0.6877 |
-1.1193 |
0.0113 |
| H6 |
-2.3173 |
0.0738 |
0.0067 |
|
2.3180 |
0.0308 |
0.0314 |
| H7 |
2.7543 |
-0.0732 |
0.4659 |
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-2.7600 |
-0.0222 |
0.4365 |
| H8 |
1.5100 |
-0.7991 |
-0.0226 |
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-1.5243 |
-0.7710 |
-0.0389 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9546 |
1.9363 |
1.8658 |
2.3265 |
2.7839 |
2.6994 |
2.1470 |
| O2 |
0.9546 |
| 2.8408 |
1.3055 |
2.2138 |
1.9755 |
3.6159 |
2.8676 |
| O3 |
1.9363 |
2.8408 |
| 3.2298 |
2.9216 |
4.3069 |
0.9396 |
0.9452 |
| C4 |
1.8658 |
1.3055 |
3.2298 |
|
1.1826 |
1.0846 |
4.0205 |
2.8501 |
| O5 |
2.3265 |
2.2138 |
2.9216 |
1.1826 |
| 1.9953 |
3.6429 |
2.2398 |
| H6 |
2.7839 |
1.9755 |
4.3069 |
1.0846 |
1.9953 |
| 5.0944 |
3.9257 |
| H7 |
2.6994 |
3.6159 |
0.9396 |
4.0205 |
3.6429 |
5.0944 |
|
1.5211 |
| H8 |
2.1470 |
2.8676 |
0.9452 |
2.8501 |
2.2398 |
3.9257 |
1.5211 |
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Maximum atom distance is 5.0944Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
125.610 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
110.318 |
|
H1 |
O3 |
H7 |
136.843 |
|
H1 |
O3 |
H8 |
89.481 |
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O2 |
H1 |
O3 |
157.240 |
|
O2 |
C4 |
H6 |
111.152 |
|
O5 |
C4 |
H6 |
123.238 |
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H7 |
O3 |
H8 |
107.619 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.