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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
MP2=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5686 |
0.0000 |
|
0.5587 |
-0.1060 |
0.0000 |
| C2 |
-0.6029 |
-0.8115 |
0.0000 |
|
-0.9097 |
-0.4411 |
0.0000 |
| C3 |
0.4538 |
-1.9052 |
0.0000 |
|
-1.7872 |
0.8010 |
0.0000 |
| O4 |
-0.9619 |
1.5218 |
0.0000 |
|
1.3159 |
-1.2287 |
0.0000 |
| O5 |
1.1799 |
0.8318 |
0.0000 |
|
1.0371 |
1.0042 |
0.0000 |
| H6 |
-1.2597 |
-0.8843 |
0.8723 |
|
-1.1036 |
-1.0728 |
0.8723 |
| H7 |
-1.2597 |
-0.8843 |
-0.8723 |
|
-1.1036 |
-1.0728 |
-0.8723 |
| H8 |
-0.0150 |
-2.8910 |
0.0000 |
|
-2.8431 |
0.5242 |
0.0000 |
| H9 |
1.0941 |
-1.8270 |
-0.8792 |
|
-1.5910 |
1.4155 |
-0.8792 |
| H10 |
1.0941 |
-1.8270 |
0.8792 |
|
-1.5910 |
1.4155 |
0.8792 |
| H11 |
-0.5034 |
2.3733 |
0.0000 |
|
2.2379 |
-0.9369 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5061 |
2.5151 |
1.3542 |
1.2089 |
2.1116 |
2.1116 |
3.4596 |
2.7766 |
2.7766 |
1.8735 |
| C2 |
1.5061 |
|
1.5208 |
2.3608 |
2.4247 |
1.0943 |
1.0943 |
2.1610 |
2.1643 |
2.1643 |
3.1864 |
| C3 |
2.5151 |
1.5208 |
| 3.7079 |
2.8317 |
2.1770 |
2.1770 |
1.0915 |
1.0905 |
1.0905 |
4.3843 |
| O4 |
1.3542 |
2.3608 |
3.7079 |
| 2.2502 |
2.5766 |
2.5766 |
4.5132 |
4.0268 |
4.0268 |
0.9671 |
| O5 |
1.2089 |
2.4247 |
2.8317 |
2.2502 |
| 3.1076 |
3.1076 |
3.9098 |
2.8017 |
2.8017 |
2.2824 |
| H6 |
2.1116 |
1.0943 |
2.1770 |
2.5766 |
3.1076 |
| 1.7447 |
2.5173 |
3.0817 |
2.5356 |
3.4561 |
| H7 |
2.1116 |
1.0943 |
2.1770 |
2.5766 |
3.1076 |
1.7447 |
| 2.5173 |
2.5356 |
3.0817 |
3.4561 |
| H8 |
3.4596 |
2.1610 |
1.0915 |
4.5132 |
3.9098 |
2.5173 |
2.5173 |
| 1.7706 |
1.7706 |
5.2868 |
| H9 |
2.7766 |
2.1643 |
1.0905 |
4.0268 |
2.8017 |
3.0817 |
2.5356 |
1.7706 |
| 1.7585 |
4.5790 |
| H10 |
2.7766 |
2.1643 |
1.0905 |
4.0268 |
2.8017 |
2.5356 |
3.0817 |
1.7706 |
1.7585 |
| 4.5790 |
| H11 |
1.8735 |
3.1864 |
4.3843 |
0.9671 |
2.2824 |
3.4561 |
3.4561 |
5.2868 |
4.5790 |
4.5790 |
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Maximum atom distance is 5.2868Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.384 |
|
C2 |
C1 |
O4 |
111.141 |
|
C2 |
C1 |
O5 |
126.171 |
|
O4 |
C1 |
O5 |
122.688 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.527 |
|
C1 |
C2 |
H7 |
107.527 |
|
C1 |
O4 |
H11 |
106.438 |
|
C2 |
C3 |
H8 |
110.548 |
|
C2 |
C3 |
H9 |
110.882 |
|
C2 |
C3 |
H10 |
110.882 |
|
C3 |
C2 |
H6 |
111.666 |
|
C3 |
C2 |
H7 |
111.666 |
|
H6 |
C2 |
H7 |
105.718 |
|
H8 |
C3 |
H9 |
108.478 |
|
H8 |
C3 |
H10 |
108.478 |
|
H9 |
C3 |
H10 |
107.468 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.