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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
B3LYPultrafine_cp_opt/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.9191 |
0.4876 |
-0.0007 |
|
1.9224 |
-0.4743 |
-0.0007 |
| O2 |
2.4196 |
-0.3362 |
-0.0135 |
|
2.4172 |
0.3530 |
-0.0135 |
| O3 |
-0.2572 |
0.9127 |
0.0022 |
|
-0.2509 |
-0.9144 |
0.0022 |
| H4 |
3.3437 |
-0.0847 |
0.0681 |
|
3.3430 |
0.1080 |
0.0681 |
| H5 |
-0.9528 |
1.5886 |
-0.0137 |
|
-0.9417 |
-1.5952 |
-0.0137 |
| C6 |
-0.8592 |
-0.3007 |
0.0076 |
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-0.8613 |
0.2947 |
0.0076 |
| O7 |
-2.0444 |
-0.4640 |
-0.0041 |
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-2.0475 |
0.4497 |
-0.0041 |
| H8 |
-0.0988 |
-1.0875 |
0.0240 |
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-0.1064 |
1.0868 |
0.0240 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
O7 |
H8 |
| H1 |
|
0.9640 |
2.2174 |
1.5368 |
3.0757 |
2.8880 |
4.0761 |
2.5600 |
| O2 |
0.9640 |
| 2.9539 |
0.9611 |
3.8830 |
3.2791 |
4.4658 |
2.6284 |
| O3 |
2.2174 |
2.9539 |
| 3.7371 |
0.9700 |
1.3545 |
2.2559 |
2.0066 |
| H4 |
1.5368 |
0.9611 |
3.7371 |
| 4.6115 |
4.2089 |
5.4018 |
3.5858 |
| H5 |
3.0757 |
3.8830 |
0.9700 |
4.6115 |
| 1.8917 |
2.3248 |
2.8094 |
| C6 |
2.8880 |
3.2791 |
1.3545 |
4.2089 |
1.8917 |
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1.1964 |
1.0944 |
| O7 |
4.0761 |
4.4658 |
2.2559 |
5.4018 |
2.3248 |
1.1964 |
| 2.0432 |
| H8 |
2.5600 |
2.6284 |
2.0066 |
3.5858 |
2.8094 |
1.0944 |
2.0432 |
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Maximum atom distance is 5.4018Å
between atoms H4 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C6 |
O7 |
124.228 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H4 |
105.934 |
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H1 |
O3 |
H5 |
146.857 |
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H1 |
O3 |
C6 |
105.337 |
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O2 |
H1 |
O3 |
132.331 |
|
O3 |
C6 |
H8 |
109.593 |
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H5 |
O3 |
C6 |
107.793 |
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O7 |
C6 |
H8 |
126.179 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.