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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
CCD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5703 |
0.0000 |
|
0.5602 |
0.1071 |
0.0000 |
| C2 |
-0.6037 |
-0.8127 |
0.0000 |
|
-0.6849 |
-0.7456 |
0.0000 |
| C3 |
0.4507 |
-1.9114 |
0.0000 |
|
-1.9621 |
0.0838 |
0.0000 |
| O4 |
-0.9588 |
1.5288 |
0.0000 |
|
1.6817 |
-0.6547 |
0.0000 |
| O5 |
1.1809 |
0.8304 |
0.0000 |
|
0.5939 |
1.3158 |
0.0000 |
| H6 |
-1.2579 |
-0.8831 |
0.8714 |
|
-0.6312 |
-1.4014 |
0.8714 |
| H7 |
-1.2579 |
-0.8831 |
-0.8714 |
|
-0.6312 |
-1.4014 |
-0.8714 |
| H8 |
-0.0256 |
-2.8909 |
0.0000 |
|
-2.8347 |
-0.5679 |
0.0000 |
| H9 |
1.0879 |
-1.8350 |
-0.8790 |
|
-2.0067 |
0.7240 |
-0.8790 |
| H10 |
1.0879 |
-1.8350 |
0.8790 |
|
-2.0067 |
0.7240 |
0.8790 |
| H11 |
-0.4928 |
2.3759 |
0.0000 |
|
2.4261 |
-0.0379 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5090 |
2.5223 |
1.3558 |
1.2092 |
2.1105 |
2.1105 |
3.4614 |
2.7824 |
2.7824 |
1.8716 |
| C2 |
1.5090 |
|
1.5229 |
2.3683 |
2.4258 |
1.0920 |
1.0920 |
2.1572 |
2.1632 |
2.1632 |
3.1905 |
| C3 |
2.5223 |
1.5229 |
| 3.7178 |
2.8374 |
2.1763 |
2.1763 |
1.0892 |
1.0883 |
1.0883 |
4.3899 |
| O4 |
1.3558 |
2.3683 |
3.7178 |
| 2.2508 |
2.5819 |
2.5819 |
4.5172 |
4.0345 |
4.0345 |
0.9668 |
| O5 |
1.2092 |
2.4258 |
2.8374 |
2.2508 |
| 3.1054 |
3.1054 |
3.9120 |
2.8082 |
2.8082 |
2.2780 |
| H6 |
2.1105 |
1.0920 |
2.1763 |
2.5819 |
3.1054 |
| 1.7429 |
2.5119 |
3.0778 |
2.5316 |
3.4591 |
| H7 |
2.1105 |
1.0920 |
2.1763 |
2.5819 |
3.1054 |
1.7429 |
| 2.5119 |
2.5316 |
3.0778 |
3.4591 |
| H8 |
3.4614 |
2.1572 |
1.0892 |
4.5172 |
3.9120 |
2.5119 |
2.5119 |
| 1.7684 |
1.7684 |
5.2875 |
| H9 |
2.7824 |
2.1632 |
1.0883 |
4.0345 |
2.8082 |
3.0778 |
2.5316 |
1.7684 |
| 1.7580 |
4.5829 |
| H10 |
2.7824 |
2.1632 |
1.0883 |
4.0345 |
2.8082 |
2.5316 |
3.0778 |
1.7684 |
1.7580 |
| 4.5829 |
| H11 |
1.8716 |
3.1905 |
4.3899 |
0.9668 |
2.2780 |
3.4591 |
3.4591 |
5.2875 |
4.5829 |
4.5829 |
|
Maximum atom distance is 5.2875Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.595 |
|
C2 |
C1 |
O4 |
111.408 |
|
C2 |
C1 |
O5 |
126.005 |
|
O4 |
C1 |
O5 |
122.587 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.385 |
|
C1 |
C2 |
H7 |
107.385 |
|
C1 |
O4 |
H11 |
106.172 |
|
C2 |
C3 |
H8 |
110.248 |
|
C2 |
C3 |
H9 |
110.777 |
|
C2 |
C3 |
H10 |
110.777 |
|
C3 |
C2 |
H6 |
111.612 |
|
C3 |
C2 |
H7 |
111.612 |
|
H6 |
C2 |
H7 |
105.891 |
|
H8 |
C3 |
H9 |
108.610 |
|
H8 |
C3 |
H10 |
108.610 |
|
H9 |
C3 |
H10 |
107.736 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.