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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
PBEPBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5733 |
0.0000 |
|
0.5629 |
0.1091 |
0.0000 |
| C2 |
-0.6027 |
-0.8177 |
0.0000 |
|
-0.6881 |
-0.7472 |
0.0000 |
| C3 |
0.4560 |
-1.9184 |
0.0000 |
|
-1.9701 |
0.0827 |
0.0000 |
| O4 |
-0.9716 |
1.5321 |
0.0000 |
|
1.6889 |
-0.6624 |
0.0000 |
| O5 |
1.1860 |
0.8395 |
0.0000 |
|
0.5985 |
1.3240 |
0.0000 |
| H6 |
-1.2711 |
-0.8920 |
0.8764 |
|
-0.6339 |
-1.4175 |
0.8764 |
| H7 |
-1.2711 |
-0.8920 |
-0.8764 |
|
-0.6339 |
-1.4175 |
-0.8764 |
| H8 |
-0.0175 |
-2.9120 |
0.0000 |
|
-2.8555 |
-0.5711 |
0.0000 |
| H9 |
1.1041 |
-1.8404 |
-0.8858 |
|
-2.0168 |
0.7338 |
-0.8858 |
| H10 |
1.1041 |
-1.8404 |
0.8858 |
|
-2.0168 |
0.7338 |
0.8858 |
| H11 |
-0.4837 |
2.3805 |
0.0000 |
|
2.4290 |
-0.0220 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5160 |
2.5331 |
1.3650 |
1.2155 |
2.1286 |
2.1286 |
3.4854 |
2.7982 |
2.7982 |
1.8708 |
| C2 |
1.5160 |
|
1.5272 |
2.3786 |
2.4383 |
1.1047 |
1.1047 |
2.1746 |
2.1780 |
2.1780 |
3.2004 |
| C3 |
2.5331 |
1.5272 |
| 3.7341 |
2.8528 |
2.1919 |
2.1919 |
1.1007 |
1.1004 |
1.1004 |
4.4004 |
| O4 |
1.3650 |
2.3786 |
3.7341 |
| 2.2660 |
2.5950 |
2.5950 |
4.5454 |
4.0579 |
4.0579 |
0.9787 |
| O5 |
1.2155 |
2.4383 |
2.8528 |
2.2660 |
| 3.1310 |
3.1310 |
3.9398 |
2.8237 |
2.8237 |
2.2722 |
| H6 |
2.1286 |
1.1047 |
2.1919 |
2.5950 |
3.1310 |
| 1.7528 |
2.5338 |
3.1059 |
2.5575 |
3.4781 |
| H7 |
2.1286 |
1.1047 |
2.1919 |
2.5950 |
3.1310 |
1.7528 |
| 2.5338 |
2.5575 |
3.1059 |
3.4781 |
| H8 |
3.4854 |
2.1746 |
1.1007 |
4.5454 |
3.9398 |
2.5338 |
2.5338 |
| 1.7863 |
1.7863 |
5.3130 |
| H9 |
2.7982 |
2.1780 |
1.1004 |
4.0579 |
2.8237 |
3.1059 |
2.5575 |
1.7863 |
| 1.7717 |
4.5958 |
| H10 |
2.7982 |
2.1780 |
1.1004 |
4.0579 |
2.8237 |
2.5575 |
3.1059 |
1.7863 |
1.7717 |
| 4.5958 |
| H11 |
1.8708 |
3.2004 |
4.4004 |
0.9787 |
2.2722 |
3.4781 |
3.4781 |
5.3130 |
4.5958 |
4.5958 |
|
Maximum atom distance is 5.3130Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.689 |
|
C2 |
C1 |
O4 |
111.194 |
|
C2 |
C1 |
O5 |
126.071 |
|
O4 |
C1 |
O5 |
122.735 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.592 |
|
C1 |
C2 |
H7 |
107.592 |
|
C1 |
O4 |
H11 |
104.717 |
|
C2 |
C3 |
H8 |
110.638 |
|
C2 |
C3 |
H9 |
110.930 |
|
C2 |
C3 |
H10 |
110.930 |
|
C3 |
C2 |
H6 |
111.775 |
|
C3 |
C2 |
H7 |
111.775 |
|
H6 |
C2 |
H7 |
104.999 |
|
H8 |
C3 |
H9 |
108.499 |
|
H8 |
C3 |
H10 |
108.499 |
|
H9 |
C3 |
H10 |
107.229 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.