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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
CBS-Q
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5704 |
0.0000 |
|
0.5615 |
-0.1005 |
0.0000 |
| C2 |
-0.6004 |
-0.8079 |
0.0000 |
|
-0.9011 |
-0.4487 |
0.0000 |
| C3 |
0.4484 |
-1.9154 |
0.0000 |
|
-1.8065 |
0.7788 |
0.0000 |
| O4 |
-0.9298 |
1.5240 |
0.0000 |
|
1.3364 |
-1.1837 |
0.0000 |
| O5 |
1.1518 |
0.8365 |
0.0000 |
|
1.0263 |
0.9864 |
0.0000 |
| H6 |
-1.2542 |
-0.8714 |
0.8672 |
|
-1.0787 |
-1.0811 |
0.8672 |
| H7 |
-1.2542 |
-0.8714 |
-0.8672 |
|
-1.0787 |
-1.0811 |
-0.8672 |
| H8 |
-0.0355 |
-2.8880 |
0.0000 |
|
-2.8491 |
0.4738 |
0.0000 |
| H9 |
1.0859 |
-1.8503 |
-0.8757 |
|
-1.6301 |
1.3949 |
-0.8757 |
| H10 |
1.0859 |
-1.8503 |
0.8757 |
|
-1.6301 |
1.3949 |
0.8757 |
| H11 |
-0.4921 |
2.3647 |
0.0000 |
|
2.2410 |
-0.9010 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5035 |
2.5260 |
1.3318 |
1.1821 |
2.0986 |
2.0986 |
3.4586 |
2.7939 |
2.7939 |
1.8605 |
| C2 |
1.5035 |
|
1.5253 |
2.3550 |
2.4030 |
1.0879 |
1.0879 |
2.1554 |
2.1673 |
2.1673 |
3.1744 |
| C3 |
2.5260 |
1.5253 |
| 3.7052 |
2.8404 |
2.1774 |
2.1774 |
1.0863 |
1.0852 |
1.0852 |
4.3822 |
| O4 |
1.3318 |
2.3550 |
3.7052 |
| 2.1921 |
2.5681 |
2.5681 |
4.5017 |
4.0269 |
4.0269 |
0.9478 |
| O5 |
1.1821 |
2.4030 |
2.8404 |
2.1921 |
| 3.0754 |
3.0754 |
3.9092 |
2.8267 |
2.8267 |
2.2445 |
| H6 |
2.0986 |
1.0879 |
2.1774 |
2.5681 |
3.0754 |
| 1.7343 |
2.5108 |
3.0777 |
2.5367 |
3.4358 |
| H7 |
2.0986 |
1.0879 |
2.1774 |
2.5681 |
3.0754 |
1.7343 |
| 2.5108 |
2.5367 |
3.0777 |
3.4358 |
| H8 |
3.4586 |
2.1554 |
1.0863 |
4.5017 |
3.9092 |
2.5108 |
2.5108 |
| 1.7610 |
1.7610 |
5.2724 |
| H9 |
2.7939 |
2.1673 |
1.0852 |
4.0269 |
2.8267 |
3.0777 |
2.5367 |
1.7610 |
| 1.7515 |
4.5851 |
| H10 |
2.7939 |
2.1673 |
1.0852 |
4.0269 |
2.8267 |
2.5367 |
3.0777 |
1.7610 |
1.7515 |
| 4.5851 |
| H11 |
1.8605 |
3.1744 |
4.3822 |
0.9478 |
2.2445 |
3.4358 |
3.4358 |
5.2724 |
4.5851 |
4.5851 |
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Maximum atom distance is 5.2724Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.019 |
|
C2 |
C1 |
O4 |
112.184 |
|
C2 |
C1 |
O5 |
126.547 |
|
O4 |
C1 |
O5 |
121.269 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.068 |
|
C1 |
C2 |
H7 |
107.068 |
|
C1 |
O4 |
H11 |
108.223 |
|
C2 |
C3 |
H8 |
110.105 |
|
C2 |
C3 |
H9 |
111.125 |
|
C2 |
C3 |
H10 |
111.125 |
|
C3 |
C2 |
H6 |
111.771 |
|
C3 |
C2 |
H7 |
111.771 |
|
H6 |
C2 |
H7 |
105.712 |
|
H8 |
C3 |
H9 |
108.385 |
|
H8 |
C3 |
H10 |
108.385 |
|
H9 |
C3 |
H10 |
107.612 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.