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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 HCOOH (Formic acid)
1A' CS
1910171554
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3) INChIKey=BDAGIHXWWSANSR-UHFFFAOYSA-N
HF/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4349 |
0.0000 |
|
-0.1225 |
-0.4173 |
0.0000 |
| O2 |
-1.0306 |
-0.4494 |
0.0000 |
|
1.1154 |
0.1409 |
0.0000 |
| O3 |
1.1719 |
0.1130 |
0.0000 |
|
-1.1563 |
0.2216 |
0.0000 |
| H4 |
-0.3675 |
1.4495 |
0.0000 |
|
-0.0557 |
-1.4943 |
0.0000 |
| H5 |
-0.7631 |
-1.3680 |
0.0000 |
|
1.1176 |
1.0976 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3579 |
1.2153 |
1.0791 |
1.9577 |
| O2 |
1.3579 |
| 2.2732 |
2.0113 |
0.9567 |
| O3 |
1.2153 |
2.2732 |
| 2.0386 |
2.4367 |
| H4 |
1.0791 |
2.0113 |
2.0386 |
| 2.8451 |
| H5 |
1.9577 |
0.9567 |
2.4367 |
2.8451 |
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Maximum atom distance is 2.8451Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
124.013 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
114.397 |
|
O2 |
C1 |
H4 |
110.721 |
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O3 |
C1 |
H4 |
125.266 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.