|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
HF/daug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.8655 |
0.3860 |
0.0000 |
|
-1.8650 |
0.3887 |
0.0000 |
| O2 |
-2.5190 |
-0.2964 |
0.0000 |
|
-2.5194 |
-0.2927 |
0.0000 |
| O3 |
0.2204 |
0.8540 |
0.0000 |
|
0.2216 |
0.8537 |
0.0000 |
| H4 |
-3.3574 |
0.1288 |
-0.0001 |
|
-3.3572 |
0.1337 |
-0.0001 |
| C5 |
0.7492 |
-0.2023 |
0.0000 |
|
0.7489 |
-0.2034 |
0.0000 |
| O6 |
2.0512 |
-0.3839 |
-0.0000 |
|
2.0506 |
-0.3869 |
-0.0000 |
| H7 |
0.2194 |
-1.1471 |
0.0000 |
|
0.2177 |
-1.1474 |
0.0000 |
| H8 |
2.4883 |
0.4561 |
-0.0000 |
|
2.4889 |
0.4525 |
-0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
O6 |
H7 |
H8 |
| H1 |
|
0.9448 |
2.1378 |
1.5139 |
2.6801 |
3.9917 |
2.5879 |
4.3544 |
| O2 |
0.9448 |
| 2.9711 |
0.9401 |
3.2695 |
4.5710 |
2.8675 |
5.0635 |
| O3 |
2.1378 |
2.9711 |
| 3.6505 |
1.1813 |
2.2101 |
2.0011 |
2.3025 |
| H4 |
1.5139 |
0.9401 |
3.6505 |
| 4.1199 |
5.4328 |
3.7976 |
5.8548 |
| C5 |
2.6801 |
3.2695 |
1.1813 |
4.1199 |
|
1.3146 |
1.0832 |
1.8595 |
| O6 |
3.9917 |
4.5710 |
2.2101 |
5.4328 |
1.3146 |
| 1.9844 |
0.9469 |
| H7 |
2.5879 |
2.8675 |
2.0011 |
3.7976 |
1.0832 |
1.9844 |
| 2.7781 |
| H8 |
4.3544 |
5.0635 |
2.3025 |
5.8548 |
1.8595 |
0.9469 |
2.7781 |
|
Maximum atom distance is 5.8548Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
O6 |
124.535 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H4 |
106.867 |
|
H1 |
O3 |
C5 |
103.946 |
|
O2 |
H1 |
O3 |
146.408 |
|
O3 |
C5 |
H7 |
124.126 |
|
C5 |
O6 |
H8 |
109.547 |
|
O6 |
C5 |
H7 |
111.339 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.