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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/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5635 |
0.0000 |
|
0.5515 |
-0.1160 |
0.0000 |
| C2 |
-0.5983 |
-0.8198 |
0.0000 |
|
-0.9254 |
-0.4168 |
0.0000 |
| C3 |
0.4585 |
-1.9271 |
0.0000 |
|
-1.7914 |
0.8454 |
0.0000 |
| O4 |
-0.9818 |
1.5368 |
0.0000 |
|
1.3018 |
-1.2771 |
0.0000 |
| O5 |
1.1999 |
0.8489 |
0.0000 |
|
1.0777 |
0.9995 |
0.0000 |
| H6 |
-1.2589 |
-0.8962 |
0.8739 |
|
-1.1362 |
-1.0475 |
0.8739 |
| H7 |
-1.2589 |
-0.8962 |
-0.8739 |
|
-1.1362 |
-1.0475 |
-0.8739 |
| H8 |
-0.0200 |
-2.9116 |
0.0000 |
|
-2.8534 |
0.5797 |
0.0000 |
| H9 |
1.1028 |
-1.8555 |
-0.8816 |
|
-1.5888 |
1.4611 |
-0.8816 |
| H10 |
1.1028 |
-1.8555 |
0.8816 |
|
-1.5888 |
1.4611 |
0.8816 |
| H11 |
-0.5733 |
2.4298 |
0.0000 |
|
2.2598 |
-1.0611 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5072 |
2.5325 |
1.3825 |
1.2334 |
2.1165 |
2.1165 |
3.4752 |
2.8010 |
2.8010 |
1.9523 |
| C2 |
1.5072 |
|
1.5307 |
2.3876 |
2.4532 |
1.0981 |
1.0981 |
2.1703 |
2.1780 |
2.1780 |
3.2497 |
| C3 |
2.5325 |
1.5307 |
| 3.7514 |
2.8733 |
2.1854 |
2.1854 |
1.0947 |
1.0943 |
1.0943 |
4.4774 |
| O4 |
1.3825 |
2.3876 |
3.7514 |
| 2.2876 |
2.6000 |
2.6000 |
4.5512 |
4.0781 |
4.0781 |
0.9820 |
| O5 |
1.2334 |
2.4532 |
2.8733 |
2.2876 |
| 3.1393 |
3.1393 |
3.9535 |
2.8462 |
2.8462 |
2.3756 |
| H6 |
2.1165 |
1.0981 |
2.1854 |
2.6000 |
3.1393 |
| 1.7478 |
2.5220 |
3.0951 |
2.5491 |
3.5066 |
| H7 |
2.1165 |
1.0981 |
2.1854 |
2.6000 |
3.1393 |
1.7478 |
| 2.5220 |
2.5491 |
3.0951 |
3.5066 |
| H8 |
3.4752 |
2.1703 |
1.0947 |
4.5512 |
3.9535 |
2.5220 |
2.5220 |
| 1.7758 |
1.7758 |
5.3700 |
| H9 |
2.8010 |
2.1780 |
1.0943 |
4.0781 |
2.8462 |
3.0951 |
2.5491 |
1.7758 |
| 1.7632 |
4.6851 |
| H10 |
2.8010 |
2.1780 |
1.0943 |
4.0781 |
2.8462 |
2.5491 |
3.0951 |
1.7758 |
1.7632 |
| 4.6851 |
| H11 |
1.9523 |
3.2497 |
4.4774 |
0.9820 |
2.3756 |
3.5066 |
3.5066 |
5.3700 |
4.6851 |
4.6851 |
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Maximum atom distance is 5.3700Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.945 |
|
C2 |
C1 |
O4 |
111.360 |
|
C2 |
C1 |
O5 |
126.767 |
|
O4 |
C1 |
O5 |
121.873 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.617 |
|
C1 |
C2 |
H7 |
107.617 |
|
C1 |
O4 |
H11 |
110.164 |
|
C2 |
C3 |
H8 |
110.412 |
|
C2 |
C3 |
H9 |
111.053 |
|
C2 |
C3 |
H10 |
111.053 |
|
C3 |
C2 |
H6 |
111.407 |
|
C3 |
C2 |
H7 |
111.407 |
|
H6 |
C2 |
H7 |
105.465 |
|
H8 |
C3 |
H9 |
108.432 |
|
H8 |
C3 |
H10 |
108.432 |
|
H9 |
C3 |
H10 |
107.347 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.