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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
HSEh1PBE/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5595 |
0.0000 |
|
0.5492 |
0.1067 |
0.0000 |
| C2 |
-0.6013 |
-0.8128 |
0.0000 |
|
-0.6833 |
-0.7452 |
0.0000 |
| C3 |
0.4486 |
-1.9146 |
0.0000 |
|
-1.9650 |
0.0754 |
0.0000 |
| O4 |
-0.9688 |
1.5330 |
0.0000 |
|
1.6896 |
-0.6588 |
0.0000 |
| O5 |
1.1989 |
0.8346 |
0.0000 |
|
0.5907 |
1.3360 |
0.0000 |
| H6 |
-1.2625 |
-0.8859 |
0.8731 |
|
-0.6290 |
-1.4082 |
0.8731 |
| H7 |
-1.2625 |
-0.8859 |
-0.8731 |
|
-0.6290 |
-1.4082 |
-0.8731 |
| H8 |
-0.0277 |
-2.8992 |
0.0000 |
|
-2.8407 |
-0.5799 |
0.0000 |
| H9 |
1.0930 |
-1.8418 |
-0.8806 |
|
-2.0164 |
0.7219 |
-0.8806 |
| H10 |
1.0930 |
-1.8418 |
0.8806 |
|
-2.0164 |
0.7219 |
0.8806 |
| H11 |
-0.5582 |
2.4213 |
0.0000 |
|
2.4833 |
-0.0864 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.4983 |
2.5144 |
1.3734 |
1.2301 |
2.1084 |
2.1084 |
3.4588 |
2.7814 |
2.7814 |
1.9437 |
| C2 |
1.4983 |
|
1.5219 |
2.3744 |
2.4403 |
1.0976 |
1.0976 |
2.1638 |
2.1691 |
2.1691 |
3.2344 |
| C3 |
2.5144 |
1.5219 |
| 3.7276 |
2.8497 |
2.1790 |
2.1790 |
1.0938 |
1.0936 |
1.0936 |
4.4512 |
| O4 |
1.3734 |
2.3744 |
3.7276 |
| 2.2774 |
2.5884 |
2.5884 |
4.5310 |
4.0517 |
4.0517 |
0.9786 |
| O5 |
1.2301 |
2.4403 |
2.8497 |
2.2774 |
| 3.1275 |
3.1275 |
3.9301 |
2.8195 |
2.8195 |
2.3675 |
| H6 |
2.1084 |
1.0976 |
2.1790 |
2.5884 |
3.1275 |
| 1.7463 |
2.5179 |
3.0883 |
2.5421 |
3.4923 |
| H7 |
2.1084 |
1.0976 |
2.1790 |
2.5884 |
3.1275 |
1.7463 |
| 2.5179 |
2.5421 |
3.0883 |
3.4923 |
| H8 |
3.4588 |
2.1638 |
1.0938 |
4.5310 |
3.9301 |
2.5179 |
2.5179 |
| 1.7747 |
1.7747 |
5.3469 |
| H9 |
2.7814 |
2.1691 |
1.0936 |
4.0517 |
2.8195 |
3.0883 |
2.5421 |
1.7747 |
| 1.7611 |
4.6558 |
| H10 |
2.7814 |
2.1691 |
1.0936 |
4.0517 |
2.8195 |
2.5421 |
3.0883 |
1.7747 |
1.7611 |
| 4.6558 |
| H11 |
1.9437 |
3.2344 |
4.4512 |
0.9786 |
2.3675 |
3.4923 |
3.4923 |
5.3469 |
4.6558 |
4.6558 |
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Maximum atom distance is 5.3469Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.718 |
|
C2 |
C1 |
O4 |
111.478 |
|
C2 |
C1 |
O5 |
126.586 |
|
O4 |
C1 |
O5 |
121.935 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.624 |
|
C1 |
C2 |
H7 |
107.624 |
|
C1 |
O4 |
H11 |
110.334 |
|
C2 |
C3 |
H8 |
110.564 |
|
C2 |
C3 |
H9 |
111.001 |
|
C2 |
C3 |
H10 |
111.001 |
|
C3 |
C2 |
H6 |
111.549 |
|
C3 |
C2 |
H7 |
111.549 |
|
H6 |
C2 |
H7 |
105.398 |
|
H8 |
C3 |
H9 |
108.452 |
|
H8 |
C3 |
H10 |
108.452 |
|
H9 |
C3 |
H10 |
107.255 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.