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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
BLYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5647 |
0.0000 |
|
0.5546 |
-0.1066 |
0.0000 |
| C2 |
-0.6077 |
-0.8366 |
0.0000 |
|
-0.9363 |
-0.4388 |
0.0000 |
| C3 |
0.4987 |
-1.9174 |
0.0000 |
|
-1.7888 |
0.8518 |
0.0000 |
| O4 |
-1.0248 |
1.5260 |
0.0000 |
|
1.3050 |
-1.2945 |
0.0000 |
| O5 |
1.2016 |
0.8607 |
0.0000 |
|
1.0722 |
1.0174 |
0.0000 |
| H6 |
-1.2618 |
-0.9237 |
0.8850 |
|
-1.1454 |
-1.0647 |
0.8850 |
| H7 |
-1.2618 |
-0.9237 |
-0.8850 |
|
-1.1454 |
-1.0647 |
-0.8850 |
| H8 |
0.0555 |
-2.9254 |
0.0000 |
|
-2.8622 |
0.6069 |
0.0000 |
| H9 |
1.1391 |
-1.8085 |
-0.8889 |
|
-1.5609 |
1.4601 |
-0.8889 |
| H10 |
1.1391 |
-1.8085 |
0.8889 |
|
-1.5609 |
1.4601 |
0.8889 |
| H11 |
-0.5707 |
2.4313 |
0.0000 |
|
2.2798 |
-1.0195 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5274 |
2.5318 |
1.4050 |
1.2375 |
2.1426 |
2.1426 |
3.4905 |
2.7785 |
2.7785 |
1.9519 |
| C2 |
1.5274 |
|
1.5467 |
2.3991 |
2.4808 |
1.1039 |
1.1039 |
2.1915 |
2.1877 |
2.1877 |
3.2681 |
| C3 |
2.5318 |
1.5467 |
| 3.7654 |
2.8657 |
2.2068 |
2.2068 |
1.1011 |
1.1010 |
1.1010 |
4.4783 |
| O4 |
1.4050 |
2.3991 |
3.7654 |
| 2.3236 |
2.6155 |
2.6155 |
4.5806 |
4.0733 |
4.0733 |
1.0128 |
| O5 |
1.2375 |
2.4808 |
2.8657 |
2.3236 |
| 3.1679 |
3.1679 |
3.9558 |
2.8140 |
2.8140 |
2.3681 |
| H6 |
2.1426 |
1.1039 |
2.2068 |
2.6155 |
3.1679 |
| 1.7700 |
2.5544 |
3.1135 |
2.5588 |
3.5380 |
| H7 |
2.1426 |
1.1039 |
2.2068 |
2.6155 |
3.1679 |
1.7700 |
| 2.5544 |
2.5588 |
3.1135 |
3.5380 |
| H8 |
3.4905 |
2.1915 |
1.1011 |
4.5806 |
3.9558 |
2.5544 |
2.5544 |
| 1.7921 |
1.7921 |
5.3931 |
| H9 |
2.7785 |
2.1877 |
1.1010 |
4.0733 |
2.8140 |
3.1135 |
2.5588 |
1.7921 |
| 1.7778 |
4.6572 |
| H10 |
2.7785 |
2.1877 |
1.1010 |
4.0733 |
2.8140 |
2.5588 |
3.1135 |
1.7921 |
1.7778 |
| 4.6572 |
| H11 |
1.9519 |
3.2681 |
4.4783 |
1.0128 |
2.3681 |
3.5380 |
3.5380 |
5.3931 |
4.6572 |
4.6572 |
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Maximum atom distance is 5.3931Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.886 |
|
C2 |
C1 |
O4 |
109.723 |
|
C2 |
C1 |
O5 |
127.283 |
|
O4 |
C1 |
O5 |
122.994 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.951 |
|
C1 |
C2 |
H7 |
107.951 |
|
C1 |
O4 |
H11 |
106.532 |
|
C2 |
C3 |
H8 |
110.596 |
|
C2 |
C3 |
H9 |
110.302 |
|
C2 |
C3 |
H10 |
110.302 |
|
C3 |
C2 |
H6 |
111.632 |
|
C3 |
C2 |
H7 |
111.632 |
|
H6 |
C2 |
H7 |
106.582 |
|
H8 |
C3 |
H9 |
108.948 |
|
H8 |
C3 |
H10 |
108.948 |
|
H9 |
C3 |
H10 |
107.677 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.