|
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/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.8512 |
0.4128 |
-0.1534 |
|
-1.8508 |
0.4147 |
-0.1534 |
| O2 |
-2.4746 |
-0.2915 |
-0.0674 |
|
-2.4749 |
-0.2890 |
-0.0674 |
| O3 |
0.2354 |
0.8993 |
-0.0056 |
|
0.2363 |
0.8991 |
-0.0055 |
| H4 |
-3.0669 |
-0.0351 |
0.6152 |
|
-3.0670 |
-0.0320 |
0.6152 |
| C5 |
0.7072 |
-0.1839 |
-0.0010 |
|
0.7070 |
-0.1846 |
-0.0010 |
| O6 |
1.9984 |
-0.4286 |
0.0149 |
|
1.9979 |
-0.4306 |
0.0149 |
| H7 |
0.1272 |
-1.0972 |
-0.0098 |
|
0.1260 |
-1.0974 |
-0.0098 |
| H8 |
2.4742 |
0.3891 |
0.0188 |
|
2.4746 |
0.3865 |
0.0188 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
O6 |
H7 |
H8 |
| H1 |
|
0.9445 |
2.1476 |
1.5065 |
2.6315 |
3.9440 |
2.4929 |
4.3289 |
| O2 |
0.9445 |
| 2.9607 |
0.9394 |
3.1843 |
4.4758 |
2.7242 |
4.9961 |
| O3 |
2.1476 |
2.9607 |
| 3.4877 |
1.1815 |
2.2073 |
1.9995 |
2.2964 |
| H4 |
1.5065 |
0.9394 |
3.4877 |
| 3.8270 |
5.1159 |
3.4236 |
5.5893 |
| C5 |
2.6315 |
3.1843 |
1.1815 |
3.8270 |
|
1.3142 |
1.0820 |
1.8577 |
| O6 |
3.9440 |
4.4758 |
2.2073 |
5.1159 |
1.3142 |
| 1.9872 |
0.9461 |
| H7 |
2.4929 |
2.7242 |
1.9995 |
3.4236 |
1.0820 |
1.9872 |
| 2.7782 |
| H8 |
4.3289 |
4.9961 |
2.2964 |
5.5893 |
1.8577 |
0.9461 |
2.7782 |
|
Maximum atom distance is 5.5893Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
O6 |
124.270 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H4 |
106.189 |
|
H1 |
O3 |
C5 |
100.404 |
|
O2 |
H1 |
O3 |
143.503 |
|
O3 |
C5 |
H7 |
124.040 |
|
C5 |
O6 |
H8 |
109.467 |
|
O6 |
C5 |
H7 |
111.690 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.