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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/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.9008 |
0.4678 |
-0.0076 |
|
-1.8975 |
0.4810 |
-0.0134 |
| O2 |
2.4508 |
-0.3325 |
-0.0692 |
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-2.4529 |
-0.3157 |
-0.0732 |
| O3 |
-0.2466 |
0.9095 |
0.0105 |
|
0.2529 |
0.9078 |
0.0076 |
| H4 |
3.2830 |
-0.0975 |
0.3695 |
|
-3.2844 |
-0.0733 |
0.3629 |
| H5 |
-0.9500 |
1.5878 |
-0.0644 |
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0.9611 |
1.5809 |
-0.0683 |
| C6 |
-0.8710 |
-0.3039 |
0.0355 |
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0.8688 |
-0.3098 |
0.0385 |
| O7 |
-2.0665 |
-0.4563 |
-0.0191 |
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2.0634 |
-0.4707 |
-0.0130 |
| H8 |
-0.1095 |
-1.1008 |
0.1123 |
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0.1016 |
-1.1011 |
0.1166 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
O7 |
H8 |
| H1 |
|
0.9730 |
2.1925 |
1.5402 |
3.0634 |
2.8775 |
4.0736 |
2.5528 |
| O2 |
0.9730 |
| 2.9707 |
0.9696 |
3.9055 |
3.3236 |
4.5194 |
2.6793 |
| O3 |
2.1925 |
2.9707 |
| 3.6880 |
0.9800 |
1.3648 |
2.2756 |
2.0175 |
| H4 |
1.5402 |
0.9696 |
3.6880 |
| 4.5767 |
4.1725 |
5.3756 |
3.5472 |
| H5 |
3.0634 |
3.9055 |
0.9800 |
4.5767 |
| 1.8959 |
2.3296 |
2.8224 |
| C6 |
2.8775 |
3.3236 |
1.3648 |
4.1725 |
1.8959 |
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1.2065 |
1.1049 |
| O7 |
4.0736 |
4.5194 |
2.2756 |
5.3756 |
2.3296 |
1.2065 |
| 2.0646 |
| H8 |
2.5528 |
2.6793 |
2.0175 |
3.5472 |
2.8224 |
1.1049 |
2.0646 |
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Maximum atom distance is 5.3756Å
between atoms H4 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C6 |
O7 |
124.390 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H4 |
104.900 |
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H1 |
O3 |
H5 |
147.327 |
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H1 |
O3 |
C6 |
105.614 |
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O2 |
H1 |
O3 |
136.042 |
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O3 |
C6 |
H8 |
109.102 |
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H5 |
O3 |
C6 |
106.763 |
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O7 |
C6 |
H8 |
126.508 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.