|
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 HCOOHH2O (Formic acid water dimer)
1A C1
1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1H,3H2 INChIKey=BPUQYVNUHKNCFS-UHFFFAOYSA-N
MP2_cp_opt/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3411 |
0.9974 |
0.0102 |
|
0.3743 |
-0.9854 |
0.0101 |
| O2 |
-0.6335 |
1.1391 |
0.0083 |
|
-0.5950 |
-1.1596 |
0.0083 |
| O3 |
1.9517 |
0.0241 |
-0.0736 |
|
1.9515 |
0.0412 |
-0.0736 |
| C4 |
-1.2348 |
-0.0564 |
0.0039 |
|
-1.2360 |
0.0150 |
0.0040 |
| O5 |
-0.6716 |
-1.1439 |
0.0049 |
|
-0.7095 |
1.1207 |
0.0049 |
| H6 |
-2.3200 |
0.0620 |
-0.0002 |
|
-2.3166 |
-0.1396 |
-0.0001 |
| H7 |
2.7520 |
-0.0650 |
0.4540 |
|
2.7482 |
0.1571 |
0.4540 |
| H8 |
1.4624 |
-0.8103 |
-0.0043 |
|
1.4344 |
0.8588 |
-0.0043 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9849 |
1.8837 |
1.8958 |
2.3687 |
2.8208 |
2.6717 |
2.1273 |
| O2 |
0.9849 |
| 2.8166 |
1.3382 |
2.2832 |
2.0011 |
3.6207 |
2.8623 |
| O3 |
1.8837 |
2.8166 |
| 3.1885 |
2.8727 |
4.2725 |
0.9626 |
0.9699 |
| C4 |
1.8958 |
1.3382 |
3.1885 |
|
1.2246 |
1.0916 |
4.0121 |
2.8006 |
| O5 |
2.3687 |
2.2832 |
2.8727 |
1.2246 |
| 2.0424 |
3.6175 |
2.1599 |
| H6 |
2.8208 |
2.0011 |
4.2725 |
1.0916 |
2.0424 |
| 5.0938 |
3.8817 |
| H7 |
2.6717 |
3.6207 |
0.9626 |
4.0121 |
3.6175 |
5.0938 |
|
1.5584 |
| H8 |
2.1273 |
2.8623 |
0.9699 |
2.8006 |
2.1599 |
3.8817 |
1.5584 |
|
Maximum atom distance is 5.0938Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
125.917 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
108.433 |
|
H1 |
O3 |
H7 |
137.239 |
|
H1 |
O3 |
H8 |
90.569 |
|
O2 |
H1 |
O3 |
156.979 |
|
O2 |
C4 |
H6 |
110.477 |
|
O5 |
C4 |
H6 |
123.605 |
|
H7 |
O3 |
H8 |
107.494 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.