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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/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5602 |
0.0000 |
|
0.5479 |
0.1167 |
0.0000 |
| C2 |
-0.6163 |
-0.8264 |
0.0000 |
|
-0.6799 |
-0.7749 |
0.0000 |
| C3 |
0.4803 |
-1.9107 |
0.0000 |
|
-1.9688 |
0.0719 |
0.0000 |
| O4 |
-1.0014 |
1.5334 |
0.0000 |
|
1.7083 |
-0.6602 |
0.0000 |
| O5 |
1.2058 |
0.8386 |
0.0000 |
|
0.5691 |
1.3540 |
0.0000 |
| H6 |
-1.2623 |
-0.9089 |
0.8810 |
|
-0.6261 |
-1.4239 |
0.8810 |
| H7 |
-1.2623 |
-0.9089 |
-0.8810 |
|
-0.6261 |
-1.4239 |
-0.8810 |
| H8 |
0.0312 |
-2.9080 |
0.0000 |
|
-2.8508 |
-0.5751 |
0.0000 |
| H9 |
1.1150 |
-1.8064 |
-0.8840 |
|
-1.9990 |
0.7143 |
-0.8840 |
| H10 |
1.1150 |
-1.8064 |
0.8840 |
|
-1.9990 |
0.7143 |
0.8840 |
| H11 |
-0.5552 |
2.4241 |
0.0000 |
|
2.4866 |
-0.0382 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5173 |
2.5171 |
1.3964 |
1.2375 |
2.1278 |
2.1278 |
3.4683 |
2.7614 |
2.7614 |
1.9449 |
| C2 |
1.5173 |
|
1.5422 |
2.3910 |
2.4682 |
1.0955 |
1.0955 |
2.1800 |
2.1770 |
2.1770 |
3.2511 |
| C3 |
2.5171 |
1.5422 |
| 3.7493 |
2.8433 |
2.1946 |
2.1946 |
1.0938 |
1.0932 |
1.0932 |
4.4568 |
| O4 |
1.3964 |
2.3910 |
3.7493 |
| 2.3140 |
2.6094 |
2.6094 |
4.5599 |
4.0515 |
4.0515 |
0.9963 |
| O5 |
1.2375 |
2.4682 |
2.8433 |
2.3140 |
| 3.1497 |
3.1497 |
3.9264 |
2.7903 |
2.7903 |
2.3696 |
| H6 |
2.1278 |
1.0955 |
2.1946 |
2.6094 |
3.1497 |
| 1.7619 |
2.5388 |
3.0939 |
2.5410 |
3.5192 |
| H7 |
2.1278 |
1.0955 |
2.1946 |
2.6094 |
3.1497 |
1.7619 |
| 2.5388 |
2.5410 |
3.0939 |
3.5192 |
| H8 |
3.4683 |
2.1800 |
1.0938 |
4.5599 |
3.9264 |
2.5388 |
2.5388 |
| 1.7803 |
1.7803 |
5.3643 |
| H9 |
2.7614 |
2.1770 |
1.0932 |
4.0515 |
2.7903 |
3.0939 |
2.5410 |
1.7803 |
| 1.7680 |
4.6334 |
| H10 |
2.7614 |
2.1770 |
1.0932 |
4.0515 |
2.7903 |
2.5410 |
3.0939 |
1.7803 |
1.7680 |
| 4.6334 |
| H11 |
1.9449 |
3.2511 |
4.4568 |
0.9963 |
2.3696 |
3.5192 |
3.5192 |
5.3643 |
4.6334 |
4.6334 |
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Maximum atom distance is 5.3643Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.708 |
|
C2 |
C1 |
O4 |
110.215 |
|
C2 |
C1 |
O5 |
126.967 |
|
O4 |
C1 |
O5 |
122.818 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.958 |
|
C1 |
C2 |
H7 |
107.958 |
|
C1 |
O4 |
H11 |
107.572 |
|
C2 |
C3 |
H8 |
110.430 |
|
C2 |
C3 |
H9 |
110.228 |
|
C2 |
C3 |
H10 |
110.228 |
|
C3 |
C2 |
H6 |
111.490 |
|
C3 |
C2 |
H7 |
111.490 |
|
H6 |
C2 |
H7 |
107.059 |
|
H8 |
C3 |
H9 |
108.985 |
|
H8 |
C3 |
H10 |
108.985 |
|
H9 |
C3 |
H10 |
107.929 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.