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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 2)
1A C1
1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1-3H INChIKey=PCNCOKRQLSLTAM-UHFFFAOYSA-N
MP2/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.7976 |
0.4451 |
-0.0093 |
|
-1.7980 |
0.4438 |
-0.0060 |
| O2 |
-2.3793 |
-0.3296 |
-0.0240 |
|
-2.3791 |
-0.3314 |
-0.0169 |
| O3 |
0.1961 |
0.9437 |
0.0004 |
|
0.1954 |
0.9438 |
-0.0029 |
| H4 |
-3.2715 |
-0.0014 |
0.1258 |
|
-3.2712 |
-0.0034 |
0.1342 |
| C5 |
0.6735 |
-0.1809 |
0.0143 |
|
0.6737 |
-0.1803 |
0.0131 |
| O6 |
1.9932 |
-0.4472 |
-0.0033 |
|
1.9935 |
-0.4458 |
-0.0071 |
| H7 |
0.0896 |
-1.1012 |
0.0424 |
|
0.0905 |
-1.1010 |
0.0455 |
| H8 |
2.4588 |
0.4075 |
-0.0293 |
|
2.4585 |
0.4092 |
-0.0368 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
O6 |
H7 |
H8 |
| H1 |
|
0.9689 |
2.0551 |
1.5460 |
2.5493 |
3.8944 |
2.4404 |
4.2567 |
| O2 |
0.9689 |
| 2.8731 |
0.9624 |
3.0567 |
4.3741 |
2.5875 |
4.8940 |
| O3 |
2.0551 |
2.8731 |
| 3.5963 |
1.2218 |
2.2725 |
2.0481 |
2.3256 |
| H4 |
1.5460 |
0.9624 |
3.5963 |
| 3.9507 |
5.2851 |
3.5375 |
5.7470 |
| C5 |
2.5493 |
3.0567 |
1.2218 |
3.9507 |
|
1.3464 |
1.0903 |
1.8803 |
| O6 |
3.8944 |
4.3741 |
2.2725 |
5.2851 |
1.3464 |
| 2.0133 |
0.9737 |
| H7 |
2.4404 |
2.5875 |
2.0481 |
3.5375 |
1.0903 |
2.0133 |
| 2.8097 |
| H8 |
4.2567 |
4.8940 |
2.3256 |
5.7470 |
1.8803 |
0.9737 |
2.8097 |
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Maximum atom distance is 5.7470Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
O6 |
124.396 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H4 |
106.351 |
|
H1 |
O3 |
C5 |
98.964 |
|
O2 |
H1 |
O3 |
140.940 |
|
O3 |
C5 |
H7 |
124.611 |
|
C5 |
O6 |
H8 |
107.185 |
|
O6 |
C5 |
H7 |
110.993 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.