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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/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5700 |
0.0000 |
|
0.5605 |
-0.1037 |
0.0000 |
| C2 |
-0.5963 |
-0.8066 |
0.0000 |
|
-0.9017 |
-0.4395 |
0.0000 |
| C3 |
0.4440 |
-1.9147 |
0.0000 |
|
-1.8019 |
0.7850 |
0.0000 |
| O4 |
-0.9278 |
1.5238 |
0.0000 |
|
1.3295 |
-1.1896 |
0.0000 |
| O5 |
1.1504 |
0.8349 |
0.0000 |
|
1.0303 |
0.9793 |
0.0000 |
| H6 |
-1.2472 |
-0.8680 |
0.8645 |
|
-1.0805 |
-1.0683 |
0.8645 |
| H7 |
-1.2472 |
-0.8680 |
-0.8645 |
|
-1.0805 |
-1.0683 |
-0.8645 |
| H8 |
-0.0441 |
-2.8803 |
0.0000 |
|
-2.8403 |
0.4809 |
0.0000 |
| H9 |
1.0785 |
-1.8518 |
-0.8729 |
|
-1.6246 |
1.3975 |
-0.8729 |
| H10 |
1.0785 |
-1.8518 |
0.8729 |
|
-1.6246 |
1.3975 |
0.8729 |
| H11 |
-0.4860 |
2.3589 |
0.0000 |
|
2.2310 |
-0.9073 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5002 |
2.5240 |
1.3306 |
1.1805 |
2.0906 |
2.0906 |
3.4506 |
2.7911 |
2.7911 |
1.8537 |
| C2 |
1.5002 |
|
1.5198 |
2.3539 |
2.3970 |
1.0839 |
1.0839 |
2.1459 |
2.1585 |
2.1585 |
3.1674 |
| C3 |
2.5240 |
1.5198 |
| 3.7020 |
2.8388 |
2.1686 |
2.1686 |
1.0820 |
1.0810 |
1.0810 |
4.3736 |
| O4 |
1.3306 |
2.3539 |
3.7020 |
| 2.1894 |
2.5632 |
2.5632 |
4.4919 |
4.0227 |
4.0227 |
0.9447 |
| O5 |
1.1805 |
2.3970 |
2.8388 |
2.1894 |
| 3.0652 |
3.0652 |
3.9025 |
2.8258 |
2.8258 |
2.2362 |
| H6 |
2.0906 |
1.0839 |
2.1686 |
2.5632 |
3.0652 |
| 1.7289 |
2.4988 |
3.0651 |
2.5252 |
3.4263 |
| H7 |
2.0906 |
1.0839 |
2.1686 |
2.5632 |
3.0652 |
1.7289 |
| 2.4988 |
2.5252 |
3.0651 |
3.4263 |
| H8 |
3.4506 |
2.1459 |
1.0820 |
4.4919 |
3.9025 |
2.4988 |
2.4988 |
| 1.7550 |
1.7550 |
5.2578 |
| H9 |
2.7911 |
2.1585 |
1.0810 |
4.0227 |
2.8258 |
3.0651 |
2.5252 |
1.7550 |
| 1.7457 |
4.5760 |
| H10 |
2.7911 |
2.1585 |
1.0810 |
4.0227 |
2.8258 |
2.5252 |
3.0651 |
1.7550 |
1.7457 |
| 4.5760 |
| H11 |
1.8537 |
3.1674 |
4.3736 |
0.9447 |
2.2362 |
3.4263 |
3.4263 |
5.2578 |
4.5760 |
4.5760 |
|
Maximum atom distance is 5.2578Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.389 |
|
C2 |
C1 |
O4 |
112.373 |
|
C2 |
C1 |
O5 |
126.382 |
|
O4 |
C1 |
O5 |
121.245 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
106.895 |
|
C1 |
C2 |
H7 |
106.895 |
|
C1 |
O4 |
H11 |
107.914 |
|
C2 |
C3 |
H8 |
109.994 |
|
C2 |
C3 |
H9 |
111.064 |
|
C2 |
C3 |
H10 |
111.064 |
|
C3 |
C2 |
H6 |
111.702 |
|
C3 |
C2 |
H7 |
111.702 |
|
H6 |
C2 |
H7 |
105.801 |
|
H8 |
C3 |
H9 |
108.462 |
|
H8 |
C3 |
H10 |
108.462 |
|
H9 |
C3 |
H10 |
107.702 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.