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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5666 |
0.0000 |
|
0.5568 |
-0.1047 |
0.0000 |
| C2 |
-0.6016 |
-0.8340 |
0.0000 |
|
-0.9308 |
-0.4372 |
0.0000 |
| C3 |
0.4685 |
-1.9476 |
0.0000 |
|
-1.8275 |
0.8202 |
0.0000 |
| O4 |
-0.9982 |
1.5517 |
0.0000 |
|
1.3406 |
-1.2677 |
0.0000 |
| O5 |
1.2109 |
0.8665 |
0.0000 |
|
1.0753 |
1.0300 |
0.0000 |
| H6 |
-1.2606 |
-0.9091 |
0.8765 |
|
-1.1263 |
-1.0710 |
0.8765 |
| H7 |
-1.2606 |
-0.9091 |
-0.8765 |
|
-1.1263 |
-1.0710 |
-0.8765 |
| H8 |
-0.0156 |
-2.9321 |
0.0000 |
|
-2.8845 |
0.5263 |
0.0000 |
| H9 |
1.1127 |
-1.8768 |
-0.8838 |
|
-1.6390 |
1.4403 |
-0.8838 |
| H10 |
1.1127 |
-1.8768 |
0.8838 |
|
-1.6390 |
1.4403 |
0.8838 |
| H11 |
-0.5914 |
2.4483 |
0.0000 |
|
2.2969 |
-1.0335 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5243 |
2.5574 |
1.4025 |
1.2475 |
2.1295 |
2.1295 |
3.4987 |
2.8266 |
2.8266 |
1.9725 |
| C2 |
1.5243 |
|
1.5444 |
2.4185 |
2.4854 |
1.0991 |
1.0991 |
2.1784 |
2.1926 |
2.1926 |
3.2823 |
| C3 |
2.5574 |
1.5444 |
| 3.7942 |
2.9104 |
2.1992 |
2.1992 |
1.0971 |
1.0960 |
1.0960 |
4.5218 |
| O4 |
1.4025 |
2.4185 |
3.7942 |
| 2.3129 |
2.6254 |
2.6254 |
4.5902 |
4.1221 |
4.1221 |
0.9845 |
| O5 |
1.2475 |
2.4854 |
2.9104 |
2.3129 |
| 3.1669 |
3.1669 |
3.9917 |
2.8839 |
2.8839 |
2.3980 |
| H6 |
2.1295 |
1.0991 |
2.1992 |
2.6254 |
3.1669 |
| 1.7529 |
2.5319 |
3.1093 |
2.5631 |
3.5338 |
| H7 |
2.1295 |
1.0991 |
2.1992 |
2.6254 |
3.1669 |
1.7529 |
| 2.5319 |
2.5631 |
3.1093 |
3.5338 |
| H8 |
3.4987 |
2.1784 |
1.0971 |
4.5902 |
3.9917 |
2.5319 |
2.5319 |
| 1.7799 |
1.7799 |
5.4111 |
| H9 |
2.8266 |
2.1926 |
1.0960 |
4.1221 |
2.8839 |
3.1093 |
2.5631 |
1.7799 |
| 1.7677 |
4.7320 |
| H10 |
2.8266 |
2.1926 |
1.0960 |
4.1221 |
2.8839 |
2.5631 |
3.1093 |
1.7799 |
1.7677 |
| 4.7320 |
| H11 |
1.9725 |
3.2823 |
4.5218 |
0.9845 |
2.3980 |
3.5338 |
3.5338 |
5.4111 |
4.7320 |
4.7320 |
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Maximum atom distance is 5.4111Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.895 |
|
C2 |
C1 |
O4 |
111.377 |
|
C2 |
C1 |
O5 |
127.157 |
|
O4 |
C1 |
O5 |
121.466 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.422 |
|
C1 |
C2 |
H7 |
107.422 |
|
C1 |
O4 |
H11 |
110.219 |
|
C2 |
C3 |
H8 |
109.956 |
|
C2 |
C3 |
H9 |
111.146 |
|
C2 |
C3 |
H10 |
111.146 |
|
C3 |
C2 |
H6 |
111.481 |
|
C3 |
C2 |
H7 |
111.481 |
|
H6 |
C2 |
H7 |
105.764 |
|
H8 |
C3 |
H9 |
108.500 |
|
H8 |
C3 |
H10 |
108.500 |
|
H9 |
C3 |
H10 |
107.495 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.