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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
wB97X-D/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4209 |
0.0000 |
|
0.1174 |
0.4042 |
0.0000 |
| O2 |
-1.0304 |
-0.4355 |
0.0000 |
|
-1.1109 |
-0.1309 |
0.0000 |
| O3 |
1.1589 |
0.1046 |
0.0000 |
|
1.1421 |
-0.2228 |
0.0000 |
| H4 |
-0.3769 |
1.4522 |
0.0000 |
|
0.0431 |
1.4997 |
0.0000 |
| H5 |
-0.6512 |
-1.3305 |
0.0000 |
|
-0.9964 |
-1.0961 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3398 |
1.2013 |
1.0980 |
1.8686 |
| O2 |
1.3398 |
| 2.2549 |
1.9977 |
0.9720 |
| O3 |
1.2013 |
2.2549 |
| 2.0432 |
2.3099 |
| H4 |
1.0980 |
1.9977 |
2.0432 |
| 2.7962 |
| H5 |
1.8686 |
0.9720 |
2.3099 |
2.7962 |
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Maximum atom distance is 2.7962Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
124.997 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
106.774 |
|
O2 |
C1 |
H4 |
109.660 |
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O3 |
C1 |
H4 |
125.343 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.