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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
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5691 |
0.0000 |
|
0.5579 |
-0.1121 |
0.0000 |
| C2 |
-0.6015 |
-0.8082 |
0.0000 |
|
-0.9108 |
-0.4306 |
0.0000 |
| C3 |
0.4474 |
-1.9065 |
0.0000 |
|
-1.7811 |
0.8142 |
0.0000 |
| O4 |
-0.9485 |
1.5223 |
0.0000 |
|
1.3056 |
-1.2298 |
0.0000 |
| O5 |
1.1721 |
0.8289 |
0.0000 |
|
1.0435 |
0.9859 |
0.0000 |
| H6 |
-1.2560 |
-0.8778 |
0.8692 |
|
-1.1080 |
-1.0585 |
0.8692 |
| H7 |
-1.2560 |
-0.8778 |
-0.8692 |
|
-1.1080 |
-1.0585 |
-0.8692 |
| H8 |
-0.0309 |
-2.8838 |
0.0000 |
|
-2.8334 |
0.5377 |
0.0000 |
| H9 |
1.0850 |
-1.8347 |
-0.8773 |
|
-1.5851 |
1.4251 |
-0.8773 |
| H10 |
1.0850 |
-1.8347 |
0.8773 |
|
-1.5851 |
1.4251 |
0.8773 |
| H11 |
-0.4908 |
2.3727 |
0.0000 |
|
2.2295 |
-0.9484 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5029 |
2.5157 |
1.3447 |
1.2005 |
2.1039 |
2.1039 |
3.4530 |
2.7794 |
2.7794 |
1.8691 |
| C2 |
1.5029 |
|
1.5188 |
2.3561 |
2.4137 |
1.0903 |
1.0903 |
2.1526 |
2.1605 |
2.1605 |
3.1828 |
| C3 |
2.5157 |
1.5188 |
| 3.7021 |
2.8298 |
2.1715 |
2.1715 |
1.0880 |
1.0869 |
1.0869 |
4.3808 |
| O4 |
1.3447 |
2.3561 |
3.7021 |
| 2.2311 |
2.5710 |
2.5710 |
4.5006 |
4.0217 |
4.0217 |
0.9658 |
| O5 |
1.2005 |
2.4137 |
2.8298 |
2.2311 |
| 3.0926 |
3.0926 |
3.9027 |
2.8058 |
2.8058 |
2.2689 |
| H6 |
2.1039 |
1.0903 |
2.1715 |
2.5710 |
3.0926 |
| 1.7384 |
2.5061 |
3.0735 |
2.5291 |
3.4506 |
| H7 |
2.1039 |
1.0903 |
2.1715 |
2.5710 |
3.0926 |
1.7384 |
| 2.5061 |
2.5291 |
3.0735 |
3.4506 |
| H8 |
3.4530 |
2.1526 |
1.0880 |
4.5006 |
3.9027 |
2.5061 |
2.5061 |
| 1.7651 |
1.7651 |
5.2765 |
| H9 |
2.7794 |
2.1605 |
1.0869 |
4.0217 |
2.8058 |
3.0735 |
2.5291 |
1.7651 |
| 1.7547 |
4.5776 |
| H10 |
2.7794 |
2.1605 |
1.0869 |
4.0217 |
2.8058 |
2.5291 |
3.0735 |
1.7651 |
1.7547 |
| 4.5776 |
| H11 |
1.8691 |
3.1828 |
4.3808 |
0.9658 |
2.2689 |
3.4506 |
3.4506 |
5.2765 |
4.5776 |
4.5776 |
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Maximum atom distance is 5.2765Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.724 |
|
C2 |
C1 |
O4 |
111.546 |
|
C2 |
C1 |
O5 |
126.094 |
|
O4 |
C1 |
O5 |
122.360 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.385 |
|
C1 |
C2 |
H7 |
107.385 |
|
C1 |
O4 |
H11 |
106.847 |
|
C2 |
C3 |
H8 |
110.239 |
|
C2 |
C3 |
H9 |
110.937 |
|
C2 |
C3 |
H10 |
110.937 |
|
C3 |
C2 |
H6 |
111.619 |
|
C3 |
C2 |
H7 |
111.619 |
|
H6 |
C2 |
H7 |
105.731 |
|
H8 |
C3 |
H9 |
108.495 |
|
H8 |
C3 |
H10 |
108.495 |
|
H9 |
C3 |
H10 |
107.645 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.