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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
B3LYP_cp/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
-1.7704 |
0.3488 |
-0.0158 |
| O2 |
-2.4896 |
-0.3003 |
-0.0365 |
| O3 |
0.1597 |
0.8374 |
-0.0034 |
| H4 |
-3.2812 |
0.1773 |
0.2243 |
| C5 |
0.7385 |
-0.2179 |
0.0168 |
| O6 |
2.0684 |
-0.3562 |
-0.0011 |
| H7 |
0.2478 |
-1.1953 |
0.0522 |
| H8 |
2.4652 |
0.5291 |
-0.0337 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
O6 |
H7 |
H8 |
| H1 |
|
0.9690 |
1.9910 |
1.5393 |
2.5723 |
3.9031 |
2.5420 |
4.2395 |
| O2 |
0.9690 |
| 2.8834 |
0.9606 |
3.2295 |
4.5585 |
2.8813 |
5.0237 |
| O3 |
1.9910 |
2.8834 |
| 3.5110 |
1.2038 |
2.2512 |
2.0353 |
2.3262 |
| H4 |
1.5393 |
0.9606 |
3.5110 |
| 4.0444 |
5.3809 |
3.7904 |
5.7629 |
| C5 |
2.5723 |
3.2295 |
1.2038 |
4.0444 |
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1.3372 |
1.0942 |
1.8820 |
| O6 |
3.9031 |
4.5585 |
2.2512 |
5.3809 |
1.3372 |
| 2.0054 |
0.9706 |
| H7 |
2.5420 |
2.8813 |
2.0353 |
3.7904 |
1.0942 |
2.0054 |
| 2.8103 |
| H8 |
4.2395 |
5.0237 |
2.3262 |
5.7629 |
1.8820 |
0.9706 |
2.8103 |
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Maximum atom distance is 5.7629Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.