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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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5711 |
0.0000 |
|
0.5613 |
0.1056 |
0.0000 |
| C2 |
-0.6016 |
-0.8130 |
0.0000 |
|
-0.6878 |
-0.7415 |
0.0000 |
| C3 |
0.4487 |
-1.9145 |
0.0000 |
|
-1.9645 |
0.0870 |
0.0000 |
| O4 |
-0.9581 |
1.5278 |
0.0000 |
|
1.6786 |
-0.6592 |
0.0000 |
| O5 |
1.1799 |
0.8368 |
0.0000 |
|
0.6043 |
1.3142 |
0.0000 |
| H6 |
-1.2634 |
-0.8859 |
0.8728 |
|
-0.6371 |
-1.4054 |
0.8728 |
| H7 |
-1.2634 |
-0.8859 |
-0.8728 |
|
-0.6371 |
-1.4054 |
-0.8728 |
| H8 |
-0.0299 |
-2.8990 |
0.0000 |
|
-2.8436 |
-0.5653 |
0.0000 |
| H9 |
1.0920 |
-1.8430 |
-0.8817 |
|
-2.0131 |
0.7325 |
-0.8817 |
| H10 |
1.0920 |
-1.8430 |
0.8817 |
|
-2.0131 |
0.7325 |
0.8817 |
| H11 |
-0.4841 |
2.3785 |
0.0000 |
|
2.4270 |
-0.0361 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5092 |
2.5258 |
1.3540 |
1.2094 |
2.1168 |
2.1168 |
3.4703 |
2.7925 |
2.7925 |
1.8711 |
| C2 |
1.5092 |
|
1.5219 |
2.3678 |
2.4281 |
1.0978 |
1.0978 |
2.1629 |
2.1695 |
2.1695 |
3.1937 |
| C3 |
2.5258 |
1.5219 |
| 3.7187 |
2.8468 |
2.1797 |
2.1797 |
1.0947 |
1.0938 |
1.0938 |
4.3932 |
| O4 |
1.3540 |
2.3678 |
3.7187 |
| 2.2469 |
2.5847 |
2.5847 |
4.5231 |
4.0426 |
4.0426 |
0.9739 |
| O5 |
1.2094 |
2.4281 |
2.8468 |
2.2469 |
| 3.1143 |
3.1143 |
3.9269 |
2.8225 |
2.8225 |
2.2684 |
| H6 |
2.1168 |
1.0978 |
2.1797 |
2.5847 |
3.1143 |
| 1.7456 |
2.5172 |
3.0891 |
2.5425 |
3.4677 |
| H7 |
2.1168 |
1.0978 |
2.1797 |
2.5847 |
3.1143 |
1.7456 |
| 2.5172 |
2.5425 |
3.0891 |
3.4677 |
| H8 |
3.4703 |
2.1629 |
1.0947 |
4.5231 |
3.9269 |
2.5172 |
2.5172 |
| 1.7752 |
1.7752 |
5.2971 |
| H9 |
2.7925 |
2.1695 |
1.0938 |
4.0426 |
2.8225 |
3.0891 |
2.5425 |
1.7752 |
| 1.7634 |
4.5916 |
| H10 |
2.7925 |
2.1695 |
1.0938 |
4.0426 |
2.8225 |
2.5425 |
3.0891 |
1.7752 |
1.7634 |
| 4.5916 |
| H11 |
1.8711 |
3.1937 |
4.3932 |
0.9739 |
2.2684 |
3.4677 |
3.4677 |
5.2971 |
4.5916 |
4.5916 |
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Maximum atom distance is 5.2971Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.875 |
|
C2 |
C1 |
O4 |
111.467 |
|
C2 |
C1 |
O5 |
126.181 |
|
O4 |
C1 |
O5 |
122.352 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.527 |
|
C1 |
C2 |
H7 |
107.527 |
|
C1 |
O4 |
H11 |
105.830 |
|
C2 |
C3 |
H8 |
110.441 |
|
C2 |
C3 |
H9 |
111.012 |
|
C2 |
C3 |
H10 |
111.012 |
|
C3 |
C2 |
H6 |
111.592 |
|
C3 |
C2 |
H7 |
111.592 |
|
H6 |
C2 |
H7 |
105.325 |
|
H8 |
C3 |
H9 |
108.418 |
|
H8 |
C3 |
H10 |
108.418 |
|
H9 |
C3 |
H10 |
107.429 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.