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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
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5725 |
0.0000 |
|
0.5622 |
-0.1079 |
0.0000 |
| C2 |
-0.6056 |
-0.8183 |
0.0000 |
|
-0.9178 |
-0.4405 |
0.0000 |
| C3 |
0.4519 |
-1.9211 |
0.0000 |
|
-1.8014 |
0.8060 |
0.0000 |
| O4 |
-0.9709 |
1.5366 |
0.0000 |
|
1.3259 |
-1.2432 |
0.0000 |
| O5 |
1.1919 |
0.8391 |
0.0000 |
|
1.0488 |
1.0123 |
0.0000 |
| H6 |
-1.2733 |
-0.8937 |
0.8785 |
|
-1.1177 |
-1.0820 |
0.8785 |
| H7 |
-1.2733 |
-0.8937 |
-0.8785 |
|
-1.1177 |
-1.0820 |
-0.8785 |
| H8 |
-0.0247 |
-2.9150 |
0.0000 |
|
-2.8674 |
0.5254 |
0.0000 |
| H9 |
1.1005 |
-1.8451 |
-0.8873 |
|
-1.6045 |
1.4287 |
-0.8873 |
| H10 |
1.1005 |
-1.8451 |
0.8873 |
|
-1.6045 |
1.4287 |
0.8873 |
| H11 |
-0.4755 |
2.3885 |
0.0000 |
|
2.2560 |
-0.9174 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5169 |
2.5342 |
1.3682 |
1.2214 |
2.1314 |
2.1314 |
3.4876 |
2.8005 |
2.8005 |
1.8773 |
| C2 |
1.5169 |
|
1.5279 |
2.3830 |
2.4450 |
1.1061 |
1.1061 |
2.1757 |
2.1800 |
2.1800 |
3.2094 |
| C3 |
2.5342 |
1.5279 |
| 3.7389 |
2.8577 |
2.1918 |
2.1918 |
1.1023 |
1.1018 |
1.1018 |
4.4082 |
| O4 |
1.3682 |
2.3830 |
3.7389 |
| 2.2725 |
2.6018 |
2.6018 |
4.5510 |
4.0637 |
4.0637 |
0.9855 |
| O5 |
1.2214 |
2.4450 |
2.8577 |
2.2725 |
| 3.1388 |
3.1388 |
3.9464 |
2.8286 |
2.8286 |
2.2761 |
| H6 |
2.1314 |
1.1061 |
2.1918 |
2.6018 |
3.1388 |
| 1.7571 |
2.5332 |
3.1078 |
2.5574 |
3.4901 |
| H7 |
2.1314 |
1.1061 |
2.1918 |
2.6018 |
3.1388 |
1.7571 |
| 2.5332 |
2.5574 |
3.1078 |
3.4901 |
| H8 |
3.4876 |
2.1757 |
1.1023 |
4.5510 |
3.9464 |
2.5332 |
2.5332 |
| 1.7883 |
1.7883 |
5.3226 |
| H9 |
2.8005 |
2.1800 |
1.1018 |
4.0637 |
2.8286 |
3.1078 |
2.5574 |
1.7883 |
| 1.7747 |
4.6037 |
| H10 |
2.8005 |
2.1800 |
1.1018 |
4.0637 |
2.8286 |
2.5574 |
3.1078 |
1.7883 |
1.7747 |
| 4.6037 |
| H11 |
1.8773 |
3.2094 |
4.4082 |
0.9855 |
2.2761 |
3.4901 |
3.4901 |
5.3226 |
4.6037 |
4.6037 |
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Maximum atom distance is 5.3226Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.670 |
|
C2 |
C1 |
O4 |
111.268 |
|
C2 |
C1 |
O5 |
126.143 |
|
O4 |
C1 |
O5 |
122.588 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.669 |
|
C1 |
C2 |
H7 |
107.669 |
|
C1 |
O4 |
H11 |
104.623 |
|
C2 |
C3 |
H8 |
110.586 |
|
C2 |
C3 |
H9 |
110.956 |
|
C2 |
C3 |
H10 |
110.956 |
|
C3 |
C2 |
H6 |
111.632 |
|
C3 |
C2 |
H7 |
111.632 |
|
H6 |
C2 |
H7 |
105.177 |
|
H8 |
C3 |
H9 |
108.467 |
|
H8 |
C3 |
H10 |
108.467 |
|
H9 |
C3 |
H10 |
107.295 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.