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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
PBEPBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4520 |
0.0000 |
|
0.1309 |
0.4326 |
0.0000 |
| O2 |
-1.0875 |
-0.4765 |
0.0000 |
|
-1.1789 |
-0.1412 |
0.0000 |
| O3 |
1.2151 |
0.1244 |
0.0000 |
|
1.1991 |
-0.2327 |
0.0000 |
| H4 |
-0.4470 |
1.4886 |
0.0000 |
|
0.0031 |
1.5543 |
0.0000 |
| H5 |
-0.5739 |
-1.3835 |
0.0000 |
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-0.9498 |
-1.1581 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.4299 |
1.2585 |
1.1289 |
1.9231 |
| O2 |
1.4299 |
| 2.3797 |
2.0669 |
1.0423 |
| O3 |
1.2585 |
2.3797 |
| 2.1503 |
2.3397 |
| H4 |
1.1289 |
2.0669 |
2.1503 |
| 2.8749 |
| H5 |
1.9231 |
1.0423 |
2.3397 |
2.8749 |
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Maximum atom distance is 2.8749Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
124.422 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
100.966 |
|
O2 |
C1 |
H4 |
107.163 |
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O3 |
C1 |
H4 |
128.416 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.