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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 H2OHCOOH (Water formic acid dimer 1)
1A C1
1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1,3-4H INChIKey=BGRYVUXAGIVYCH-UHFFFAOYSA-N
PBEPBEultrafine_cp_opt/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 |
1.9089 |
0.4766 |
-0.0092 |
|
-1.9066 |
0.4860 |
-0.0086 |
| O2 |
2.4433 |
-0.3329 |
-0.0659 |
|
-2.4453 |
-0.3202 |
0.0536 |
| O3 |
-0.2569 |
0.9188 |
0.0098 |
|
0.2615 |
0.9173 |
-0.0183 |
| H4 |
3.2862 |
-0.1052 |
0.3527 |
|
-3.2844 |
-0.0931 |
-0.3730 |
| H5 |
-0.9689 |
1.5868 |
-0.0609 |
|
0.9763 |
1.5826 |
0.0496 |
| C6 |
-0.8634 |
-0.3010 |
0.0336 |
|
0.8621 |
-0.3056 |
-0.0246 |
| O7 |
-2.0557 |
-0.4688 |
-0.0177 |
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2.0531 |
-0.4787 |
0.0363 |
| H8 |
-0.0913 |
-1.0882 |
0.1060 |
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0.0866 |
-1.0897 |
-0.0933 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
O7 |
H8 |
| H1 |
|
0.9716 |
2.2106 |
1.5383 |
3.0850 |
2.8797 |
4.0758 |
2.5422 |
| O2 |
0.9716 |
| 2.9771 |
0.9683 |
3.9151 |
3.3084 |
4.5012 |
2.6503 |
| O3 |
2.2106 |
2.9771 |
| 3.7040 |
0.9789 |
1.3625 |
2.2720 |
2.0161 |
| H4 |
1.5383 |
0.9683 |
3.7040 |
| 4.5978 |
4.1665 |
5.3670 |
3.5263 |
| H5 |
3.0850 |
3.9151 |
0.9789 |
4.5978 |
| 1.8931 |
2.3256 |
2.8202 |
| C6 |
2.8797 |
3.3084 |
1.3625 |
4.1665 |
1.8931 |
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1.2050 |
1.1050 |
| O7 |
4.0758 |
4.5012 |
2.2720 |
5.3670 |
2.3256 |
1.2050 |
| 2.0634 |
| H8 |
2.5422 |
2.6503 |
2.0161 |
3.5263 |
2.8202 |
1.1050 |
2.0634 |
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Maximum atom distance is 5.3670Å
between atoms H4 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C6 |
O7 |
124.359 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H4 |
104.926 |
|
H1 |
O3 |
H5 |
148.051 |
|
H1 |
O3 |
C6 |
104.907 |
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O2 |
H1 |
O3 |
134.905 |
|
O3 |
C6 |
H8 |
109.137 |
|
H5 |
O3 |
C6 |
106.762 |
|
O7 |
C6 |
H8 |
126.504 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.