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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/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5766 |
0.0000 |
|
0.5665 |
0.1075 |
0.0000 |
| C2 |
-0.6088 |
-0.8281 |
0.0000 |
|
-0.7001 |
-0.7526 |
0.0000 |
| C3 |
0.4618 |
-1.9395 |
0.0000 |
|
-1.9916 |
0.0920 |
0.0000 |
| O4 |
-0.9755 |
1.5436 |
0.0000 |
|
1.6984 |
-0.6706 |
0.0000 |
| O5 |
1.1914 |
0.8566 |
0.0000 |
|
0.6195 |
1.3303 |
0.0000 |
| H6 |
-1.2698 |
-0.8984 |
0.8817 |
|
-0.6459 |
-1.4151 |
0.8817 |
| H7 |
-1.2698 |
-0.8984 |
-0.8817 |
|
-0.6459 |
-1.4151 |
-0.8817 |
| H8 |
-0.0217 |
-2.9314 |
0.0000 |
|
-2.8759 |
-0.5679 |
0.0000 |
| H9 |
1.1085 |
-1.8641 |
-0.8893 |
|
-2.0381 |
0.7414 |
-0.8893 |
| H10 |
1.1085 |
-1.8641 |
0.8893 |
|
-2.0381 |
0.7414 |
0.8893 |
| H11 |
-0.5010 |
2.4007 |
0.0000 |
|
2.4520 |
-0.0445 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5310 |
2.5581 |
1.3735 |
1.2239 |
2.1367 |
2.1367 |
3.5080 |
2.8242 |
2.8242 |
1.8917 |
| C2 |
1.5310 |
|
1.5432 |
2.3999 |
2.4656 |
1.1042 |
1.1042 |
2.1837 |
2.1939 |
2.1939 |
3.2306 |
| C3 |
2.5581 |
1.5432 |
| 3.7679 |
2.8898 |
2.2044 |
2.2044 |
1.1035 |
1.1022 |
1.1022 |
4.4457 |
| O4 |
1.3735 |
2.3999 |
3.7679 |
| 2.2732 |
2.6129 |
2.6129 |
4.5754 |
4.0921 |
4.0921 |
0.9797 |
| O5 |
1.2239 |
2.4656 |
2.8898 |
2.2732 |
| 3.1488 |
3.1488 |
3.9775 |
2.8636 |
2.8636 |
2.2909 |
| H6 |
2.1367 |
1.1042 |
2.2044 |
2.6129 |
3.1488 |
| 1.7633 |
2.5432 |
3.1185 |
2.5669 |
3.5004 |
| H7 |
2.1367 |
1.1042 |
2.2044 |
2.6129 |
3.1488 |
1.7633 |
| 2.5432 |
2.5669 |
3.1185 |
3.5004 |
| H8 |
3.5080 |
2.1837 |
1.1035 |
4.5754 |
3.9775 |
2.5432 |
2.5432 |
| 1.7909 |
1.7909 |
5.3536 |
| H9 |
2.8242 |
2.1939 |
1.1022 |
4.0921 |
2.8636 |
3.1185 |
2.5669 |
1.7909 |
| 1.7786 |
4.6443 |
| H10 |
2.8242 |
2.1939 |
1.1022 |
4.0921 |
2.8636 |
2.5669 |
3.1185 |
1.7909 |
1.7786 |
| 4.6443 |
| H11 |
1.8917 |
3.2306 |
4.4457 |
0.9797 |
2.2909 |
3.5004 |
3.5004 |
5.3536 |
4.6443 |
4.6443 |
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Maximum atom distance is 5.3536Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.638 |
|
C2 |
C1 |
O4 |
111.316 |
|
C2 |
C1 |
O5 |
126.660 |
|
O4 |
C1 |
O5 |
122.023 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.245 |
|
C1 |
C2 |
H7 |
107.245 |
|
C1 |
O4 |
H11 |
105.781 |
|
C2 |
C3 |
H8 |
110.083 |
|
C2 |
C3 |
H9 |
110.964 |
|
C2 |
C3 |
H10 |
110.964 |
|
C3 |
C2 |
H6 |
111.683 |
|
C3 |
C2 |
H7 |
111.683 |
|
H6 |
C2 |
H7 |
105.972 |
|
H8 |
C3 |
H9 |
108.579 |
|
H8 |
C3 |
H10 |
108.579 |
|
H9 |
C3 |
H10 |
107.583 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.