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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
G3
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4235 |
0.0000 |
|
0.1211 |
0.4058 |
0.0000 |
| O2 |
-1.0410 |
-0.4367 |
0.0000 |
|
-1.1224 |
-0.1207 |
0.0000 |
| O3 |
1.1697 |
0.1046 |
0.0000 |
|
1.1507 |
-0.2344 |
0.0000 |
| H4 |
-0.3788 |
1.4520 |
0.0000 |
|
0.0524 |
1.4997 |
0.0000 |
| H5 |
-0.6508 |
-1.3357 |
0.0000 |
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-1.0057 |
-1.0937 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3504 |
1.2124 |
1.0961 |
1.8757 |
| O2 |
1.3504 |
| 2.2760 |
2.0015 |
0.9800 |
| O3 |
1.2124 |
2.2760 |
| 2.0527 |
2.3214 |
| H4 |
1.0961 |
2.0015 |
2.0527 |
| 2.8010 |
| H5 |
1.8757 |
0.9800 |
2.3214 |
2.8010 |
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Maximum atom distance is 2.8010Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
124.868 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
108.716 |
|
O2 |
C1 |
H4 |
110.397 |
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O3 |
C1 |
H4 |
124.735 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.