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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 CH3CH2COOH (Propanoic Acid)
1A' CS
1910171554
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) INChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-N
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5755 |
0.0000 |
|
0.5654 |
0.1069 |
0.0000 |
| C2 |
-0.5924 |
-0.8089 |
0.0000 |
|
-0.6847 |
-0.7324 |
0.0000 |
| C3 |
0.4575 |
-1.9108 |
0.0000 |
|
-1.9625 |
0.0944 |
0.0000 |
| O4 |
-0.9440 |
1.5132 |
0.0000 |
|
1.6622 |
-0.6464 |
0.0000 |
| O5 |
1.1516 |
0.8418 |
0.0000 |
|
0.6132 |
1.2880 |
0.0000 |
| H6 |
-1.2444 |
-0.8805 |
0.8650 |
|
-0.6339 |
-1.3864 |
0.8650 |
| H7 |
-1.2444 |
-0.8805 |
-0.8650 |
|
-0.6339 |
-1.3864 |
-0.8650 |
| H8 |
-0.0206 |
-2.8839 |
0.0000 |
|
-2.8298 |
-0.5562 |
0.0000 |
| H9 |
1.0942 |
-1.8460 |
-0.8735 |
|
-2.0172 |
0.7321 |
-0.8735 |
| H10 |
1.0942 |
-1.8460 |
0.8735 |
|
-2.0172 |
0.7321 |
0.8735 |
| H11 |
-0.5305 |
2.3619 |
0.0000 |
|
2.4193 |
-0.0823 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5058 |
2.5280 |
1.3306 |
1.1820 |
2.1016 |
2.1016 |
3.4594 |
2.7971 |
2.7971 |
1.8635 |
| C2 |
1.5058 |
|
1.5220 |
2.3485 |
2.4013 |
1.0856 |
1.0856 |
2.1524 |
2.1640 |
2.1640 |
3.1714 |
| C3 |
2.5280 |
1.5220 |
| 3.6997 |
2.8388 |
2.1694 |
2.1694 |
1.0842 |
1.0828 |
1.0828 |
4.3854 |
| O4 |
1.3306 |
2.3485 |
3.6997 |
| 2.2005 |
2.5628 |
2.5628 |
4.4930 |
4.0250 |
4.0250 |
0.9441 |
| O5 |
1.1820 |
2.4013 |
2.8388 |
2.2005 |
| 3.0750 |
3.0750 |
3.9058 |
2.8268 |
2.8268 |
2.2671 |
| H6 |
2.1016 |
1.0856 |
2.1694 |
2.5628 |
3.0750 |
| 1.7299 |
2.5019 |
3.0698 |
2.5301 |
3.4308 |
| H7 |
2.1016 |
1.0856 |
2.1694 |
2.5628 |
3.0750 |
1.7299 |
| 2.5019 |
2.5301 |
3.0698 |
3.4308 |
| H8 |
3.4594 |
2.1524 |
1.0842 |
4.4930 |
3.9058 |
2.5019 |
2.5019 |
| 1.7558 |
1.7558 |
5.2705 |
| H9 |
2.7971 |
2.1640 |
1.0828 |
4.0250 |
2.8268 |
3.0698 |
2.5301 |
1.7558 |
| 1.7469 |
4.5944 |
| H10 |
2.7971 |
2.1640 |
1.0828 |
4.0250 |
2.8268 |
2.5301 |
3.0698 |
1.7558 |
1.7469 |
| 4.5944 |
| H11 |
1.8635 |
3.1714 |
4.3854 |
0.9441 |
2.2671 |
3.4308 |
3.4308 |
5.2705 |
4.5944 |
4.5944 |
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Maximum atom distance is 5.2705Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.217 |
|
C2 |
C1 |
O4 |
111.641 |
|
C2 |
C1 |
O5 |
126.191 |
|
O4 |
C1 |
O5 |
122.168 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.273 |
|
C1 |
C2 |
H7 |
107.273 |
|
C1 |
O4 |
H11 |
108.830 |
|
C2 |
C3 |
H8 |
110.218 |
|
C2 |
C3 |
H9 |
111.240 |
|
C2 |
C3 |
H10 |
111.240 |
|
C3 |
C2 |
H6 |
111.506 |
|
C3 |
C2 |
H7 |
111.506 |
|
H6 |
C2 |
H7 |
105.649 |
|
H8 |
C3 |
H9 |
108.239 |
|
H8 |
C3 |
H10 |
108.239 |
|
H9 |
C3 |
H10 |
107.542 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.