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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
B3LYP/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4203 |
0.0000 |
|
0.1223 |
0.4021 |
0.0000 |
| O2 |
-1.0278 |
-0.4472 |
0.0000 |
|
-1.1135 |
-0.1286 |
0.0000 |
| O3 |
1.1590 |
0.1192 |
0.0000 |
|
1.1435 |
-0.2233 |
0.0000 |
| H4 |
-0.3925 |
1.4463 |
0.0000 |
|
0.0455 |
1.4979 |
0.0000 |
| H5 |
-0.6571 |
-1.3448 |
0.0000 |
|
-1.0201 |
-1.0953 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3449 |
1.1975 |
1.0985 |
1.8834 |
| O2 |
1.3449 |
| 2.2590 |
1.9972 |
0.9711 |
| O3 |
1.1975 |
2.2590 |
| 2.0416 |
2.3327 |
| H4 |
1.0985 |
1.9972 |
2.0416 |
| 2.8035 |
| H5 |
1.8834 |
0.9711 |
2.3327 |
2.8035 |
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Maximum atom distance is 2.8035Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
125.273 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
107.724 |
|
O2 |
C1 |
H4 |
109.229 |
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O3 |
C1 |
H4 |
125.498 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.