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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
CCD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4176 |
0.0000 |
|
0.1195 |
0.4002 |
0.0000 |
| O2 |
-1.0263 |
-0.4412 |
0.0000 |
|
-1.1096 |
-0.1292 |
0.0000 |
| O3 |
1.1543 |
0.1131 |
0.0000 |
|
1.1384 |
-0.2218 |
0.0000 |
| H4 |
-0.3807 |
1.4452 |
0.0000 |
|
0.0486 |
1.4937 |
0.0000 |
| H5 |
-0.6432 |
-1.3264 |
0.0000 |
|
-0.9958 |
-1.0869 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3382 |
1.1938 |
1.0958 |
1.8588 |
| O2 |
1.3382 |
| 2.2499 |
1.9938 |
0.9645 |
| O3 |
1.1938 |
2.2499 |
| 2.0323 |
2.3028 |
| H4 |
1.0958 |
1.9938 |
2.0323 |
| 2.7839 |
| H5 |
1.8588 |
0.9645 |
2.3028 |
2.7839 |
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Maximum atom distance is 2.7839Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
125.295 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
106.525 |
|
O2 |
C1 |
H4 |
109.594 |
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O3 |
C1 |
H4 |
125.110 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.