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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
B1B95/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.7898 |
0.4471 |
-0.0108 |
|
1.7878 |
0.4548 |
-0.0124 |
| O2 |
-2.3719 |
-0.3259 |
-0.0151 |
|
2.3733 |
-0.3155 |
-0.0074 |
| O3 |
0.2075 |
0.9385 |
0.0047 |
|
-0.2116 |
0.9375 |
-0.0110 |
| H4 |
-3.2708 |
0.0071 |
0.0381 |
|
3.2701 |
0.0208 |
-0.0732 |
| C5 |
0.6719 |
-0.1780 |
0.0207 |
|
-0.6713 |
-0.1811 |
-0.0119 |
| O6 |
1.9767 |
-0.4483 |
-0.0104 |
|
-1.9745 |
-0.4567 |
0.0356 |
| H7 |
0.0769 |
-1.0970 |
0.0611 |
|
-0.0727 |
-1.0978 |
-0.0504 |
| H8 |
2.4542 |
0.3962 |
-0.0464 |
|
-2.4553 |
0.3861 |
0.0692 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
O6 |
H7 |
H8 |
| H1 |
|
0.9676 |
2.0569 |
1.5457 |
2.5400 |
3.8714 |
2.4236 |
4.2445 |
| O2 |
0.9676 |
| 2.8727 |
0.9601 |
3.0476 |
4.3503 |
2.5684 |
4.8799 |
| O3 |
2.0569 |
2.8727 |
| 3.6010 |
1.2094 |
2.2480 |
2.0405 |
2.3118 |
| H4 |
1.5457 |
0.9601 |
3.6010 |
| 3.9471 |
5.2674 |
3.5251 |
5.7388 |
| C5 |
2.5400 |
3.0476 |
1.2094 |
3.9471 |
|
1.3328 |
1.0955 |
1.8737 |
| O6 |
3.8714 |
4.3503 |
2.2480 |
5.2674 |
1.3328 |
| 2.0088 |
0.9708 |
| H7 |
2.4236 |
2.5684 |
2.0405 |
3.5251 |
1.0955 |
2.0088 |
| 2.8095 |
| H8 |
4.2445 |
4.8799 |
2.3118 |
5.7388 |
1.8737 |
0.9708 |
2.8095 |
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Maximum atom distance is 5.7388Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
O6 |
124.251 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H4 |
106.616 |
|
H1 |
O3 |
C5 |
98.767 |
|
O2 |
H1 |
O3 |
140.806 |
|
O3 |
C5 |
H7 |
124.493 |
|
C5 |
O6 |
H8 |
107.820 |
|
O6 |
C5 |
H7 |
111.256 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.