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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
BLYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4560 |
0.0000 |
|
0.1347 |
0.4356 |
0.0000 |
| O2 |
-1.0935 |
-0.4858 |
0.0000 |
|
-1.1882 |
-0.1410 |
0.0000 |
| O3 |
1.2220 |
0.1318 |
0.0000 |
|
1.2064 |
-0.2351 |
0.0000 |
| H4 |
-0.4522 |
1.4932 |
0.0000 |
|
0.0093 |
1.5602 |
0.0000 |
| H5 |
-0.5761 |
-1.3976 |
0.0000 |
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-0.9633 |
-1.1650 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.4431 |
1.2643 |
1.1315 |
1.9410 |
| O2 |
1.4431 |
| 2.3964 |
2.0803 |
1.0484 |
| O3 |
1.2643 |
2.3964 |
| 2.1578 |
2.3605 |
| H4 |
1.1315 |
2.0803 |
2.1578 |
| 2.8935 |
| H5 |
1.9410 |
1.0484 |
2.3605 |
2.8935 |
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Maximum atom distance is 2.8935Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
124.405 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
101.167 |
|
O2 |
C1 |
H4 |
107.184 |
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O3 |
C1 |
H4 |
128.411 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.