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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
MP2/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4210 |
0.0000 |
|
0.1189 |
0.4038 |
0.0000 |
| O2 |
-1.0344 |
-0.4416 |
0.0000 |
|
-1.1170 |
-0.1316 |
0.0000 |
| O3 |
1.1624 |
0.1104 |
0.0000 |
|
1.1462 |
-0.2223 |
0.0000 |
| H4 |
-0.3861 |
1.4478 |
0.0000 |
|
0.0384 |
1.4979 |
0.0000 |
| H5 |
-0.6372 |
-1.3241 |
0.0000 |
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-0.9851 |
-1.0903 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3469 |
1.2031 |
1.0970 |
1.8577 |
| O2 |
1.3469 |
| 2.2651 |
1.9975 |
0.9678 |
| O3 |
1.2031 |
2.2651 |
| 2.0461 |
2.3013 |
| H4 |
1.0970 |
1.9975 |
2.0461 |
| 2.7832 |
| H5 |
1.8577 |
0.9678 |
2.3013 |
2.7832 |
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Maximum atom distance is 2.7832Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
125.219 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
105.586 |
|
O2 |
C1 |
H4 |
109.215 |
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O3 |
C1 |
H4 |
125.566 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.