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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
PBEPBE/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4223 |
0.0000 |
|
0.1209 |
0.4047 |
0.0000 |
| O2 |
-1.0370 |
-0.4458 |
0.0000 |
|
-1.1212 |
-0.1304 |
0.0000 |
| O3 |
1.1669 |
0.1150 |
0.0000 |
|
1.1510 |
-0.2238 |
0.0000 |
| H4 |
-0.3894 |
1.4582 |
0.0000 |
|
0.0443 |
1.5087 |
0.0000 |
| H5 |
-0.6499 |
-1.3453 |
0.0000 |
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-1.0078 |
-1.1030 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3524 |
1.2067 |
1.1067 |
1.8833 |
| O2 |
1.3524 |
| 2.2742 |
2.0112 |
0.9792 |
| O3 |
1.2067 |
2.2742 |
| 2.0558 |
2.3309 |
| H4 |
1.1067 |
2.0112 |
2.0558 |
| 2.8156 |
| H5 |
1.8833 |
0.9792 |
2.3309 |
2.8156 |
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Maximum atom distance is 2.8156Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
125.309 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
106.649 |
|
O2 |
C1 |
H4 |
109.336 |
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O3 |
C1 |
H4 |
125.354 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.