|
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
B3LYPultrafine_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 |
1.7874 |
0.3917 |
0.0001 |
|
1.7894 |
-0.3821 |
0.0001 |
| O2 |
2.4565 |
-0.3127 |
0.0002 |
|
2.4548 |
0.3259 |
0.0002 |
| O3 |
-0.1755 |
0.8774 |
-0.0001 |
|
-0.1708 |
-0.8783 |
-0.0000 |
| H4 |
3.3164 |
0.1225 |
0.0001 |
|
3.3170 |
-0.1048 |
0.0001 |
| C5 |
-0.7190 |
-0.2073 |
-0.0000 |
|
-0.7201 |
0.2035 |
-0.0001 |
| O6 |
-2.0468 |
-0.3884 |
-0.0001 |
|
-2.0489 |
0.3774 |
-0.0001 |
| H7 |
-0.1911 |
-1.1686 |
0.0000 |
|
-0.1974 |
1.1675 |
-0.0000 |
| H8 |
-2.4727 |
0.4879 |
-0.0002 |
|
-2.4700 |
-0.5012 |
-0.0001 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
O6 |
H7 |
H8 |
| H1 |
|
0.9716 |
2.0220 |
1.5525 |
2.5769 |
3.9128 |
2.5197 |
4.2611 |
| O2 |
0.9716 |
| 2.8886 |
0.9638 |
3.1772 |
4.5040 |
2.7825 |
4.9938 |
| O3 |
2.0220 |
2.8886 |
| 3.5725 |
1.2133 |
2.2593 |
2.0461 |
2.3300 |
| H4 |
1.5525 |
0.9638 |
3.5725 |
| 4.0488 |
5.3875 |
3.7376 |
5.8006 |
| C5 |
2.5769 |
3.1772 |
1.2133 |
4.0488 |
|
1.3402 |
1.0967 |
1.8865 |
| O6 |
3.9128 |
4.5040 |
2.2593 |
5.3875 |
1.3402 |
| 2.0131 |
0.9743 |
| H7 |
2.5197 |
2.7825 |
2.0461 |
3.7376 |
1.0967 |
2.0131 |
| 2.8195 |
| H8 |
4.2611 |
4.9938 |
2.3300 |
5.8006 |
1.8865 |
0.9743 |
2.8195 |
|
Maximum atom distance is 5.8006Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
O6 |
124.378 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H4 |
106.679 |
|
H1 |
O3 |
C5 |
102.714 |
|
O2 |
H1 |
O3 |
147.425 |
|
O3 |
C5 |
H7 |
124.615 |
|
C5 |
O6 |
H8 |
108.151 |
|
O6 |
C5 |
H7 |
111.006 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.