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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/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.4193 |
0.9325 |
0.0032 |
|
-0.4020 |
0.9401 |
-0.0010 |
| O2 |
-0.5301 |
1.1057 |
0.0068 |
|
0.5503 |
1.0957 |
0.0128 |
| O3 |
1.9302 |
-0.0310 |
-0.0818 |
|
-1.9294 |
0.0046 |
-0.1025 |
| C4 |
-1.2164 |
-0.0016 |
0.0050 |
|
1.2161 |
-0.0239 |
0.0181 |
| O5 |
-0.7601 |
-1.0961 |
0.0074 |
|
0.7396 |
-1.1099 |
0.0152 |
| H6 |
-2.2808 |
0.1884 |
0.0032 |
|
2.2837 |
0.1464 |
0.0277 |
| H7 |
2.6157 |
-0.1094 |
0.5551 |
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-2.6231 |
-0.0613 |
0.5269 |
| H8 |
1.4243 |
-0.8309 |
-0.0507 |
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-1.4388 |
-0.8046 |
-0.0663 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9651 |
1.7940 |
1.8836 |
2.3465 |
2.8007 |
2.4929 |
2.0305 |
| O2 |
0.9651 |
| 2.7116 |
1.3027 |
2.2138 |
1.9764 |
3.4166 |
2.7520 |
| O3 |
1.7940 |
2.7116 |
| 3.1479 |
2.8948 |
4.2175 |
0.9390 |
0.9470 |
| C4 |
1.8836 |
1.3027 |
3.1479 |
|
1.1859 |
1.0812 |
3.8729 |
2.7685 |
| O5 |
2.3465 |
2.2138 |
2.8948 |
1.1859 |
| 1.9906 |
3.5594 |
2.2012 |
| H6 |
2.8007 |
1.9764 |
4.2175 |
1.0812 |
1.9906 |
| 4.9365 |
3.8431 |
| H7 |
2.4929 |
3.4166 |
0.9390 |
3.8729 |
3.5594 |
4.9365 |
|
1.5189 |
| H8 |
2.0305 |
2.7520 |
0.9470 |
2.7685 |
2.2012 |
3.8431 |
1.5189 |
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Maximum atom distance is 4.9365Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
125.577 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
111.455 |
|
H1 |
O3 |
H7 |
128.875 |
|
H1 |
O3 |
H8 |
90.128 |
|
O2 |
H1 |
O3 |
157.679 |
|
O2 |
C4 |
H6 |
111.670 |
|
O5 |
C4 |
H6 |
122.753 |
|
H7 |
O3 |
H8 |
107.287 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.