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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
B2PLYP=FULLultrafine/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4213 |
0.0000 |
|
0.1204 |
0.4037 |
0.0000 |
| O2 |
-1.0304 |
-0.4423 |
0.0000 |
|
-1.1138 |
-0.1294 |
0.0000 |
| O3 |
1.1599 |
0.1128 |
0.0000 |
|
1.1437 |
-0.2234 |
0.0000 |
| H4 |
-0.3783 |
1.4453 |
0.0000 |
|
0.0506 |
1.4931 |
0.0000 |
| H5 |
-0.6574 |
-1.3365 |
0.0000 |
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-1.0119 |
-1.0929 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3444 |
1.2002 |
1.0916 |
1.8767 |
| O2 |
1.3444 |
| 2.2595 |
1.9971 |
0.9689 |
| O3 |
1.2002 |
2.2595 |
| 2.0351 |
2.3244 |
| H4 |
1.0916 |
1.9971 |
2.0351 |
| 2.7958 |
| H5 |
1.8767 |
0.9689 |
2.3244 |
2.7958 |
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Maximum atom distance is 2.7958Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
125.137 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
107.322 |
|
O2 |
C1 |
H4 |
109.692 |
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O3 |
C1 |
H4 |
125.170 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.