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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
HF/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5768 |
0.0000 |
|
0.5672 |
-0.1051 |
0.0000 |
| C2 |
-0.5965 |
-0.8076 |
0.0000 |
|
-0.9028 |
-0.4394 |
0.0000 |
| C3 |
0.4541 |
-1.9102 |
0.0000 |
|
-1.7955 |
0.7945 |
0.0000 |
| O4 |
-0.9400 |
1.5170 |
0.0000 |
|
1.3204 |
-1.2006 |
0.0000 |
| O5 |
1.1535 |
0.8337 |
0.0000 |
|
1.0299 |
0.9823 |
0.0000 |
| H6 |
-1.2481 |
-0.8777 |
0.8667 |
|
-1.0904 |
-1.0673 |
0.8667 |
| H7 |
-1.2481 |
-0.8777 |
-0.8667 |
|
-1.0904 |
-1.0673 |
-0.8667 |
| H8 |
-0.0259 |
-2.8832 |
0.0000 |
|
-2.8397 |
0.4998 |
0.0000 |
| H9 |
1.0897 |
-1.8403 |
-0.8750 |
|
-1.6110 |
1.4067 |
-0.8750 |
| H10 |
1.0897 |
-1.8403 |
0.8750 |
|
-1.6110 |
1.4067 |
0.8750 |
| H11 |
-0.5108 |
2.3595 |
0.0000 |
|
2.2270 |
-0.9321 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5075 |
2.5281 |
1.3295 |
1.1818 |
2.1035 |
2.1035 |
3.4601 |
2.7921 |
2.7921 |
1.8544 |
| C2 |
1.5075 |
|
1.5229 |
2.3499 |
2.3993 |
1.0865 |
1.0865 |
2.1526 |
2.1623 |
2.1623 |
3.1683 |
| C3 |
2.5281 |
1.5229 |
| 3.6998 |
2.8316 |
2.1712 |
2.1712 |
1.0850 |
1.0837 |
1.0837 |
4.3774 |
| O4 |
1.3295 |
2.3499 |
3.6998 |
| 2.2021 |
2.5653 |
2.5653 |
4.4942 |
4.0196 |
4.0196 |
0.9456 |
| O5 |
1.1818 |
2.3993 |
2.8316 |
2.2021 |
| 3.0737 |
3.0737 |
3.8996 |
2.8143 |
2.8143 |
2.2578 |
| H6 |
2.1035 |
1.0865 |
2.1712 |
2.5653 |
3.0737 |
| 1.7334 |
2.5034 |
3.0700 |
2.5282 |
3.4314 |
| H7 |
2.1035 |
1.0865 |
2.1712 |
2.5653 |
3.0737 |
1.7334 |
| 2.5034 |
2.5282 |
3.0700 |
3.4314 |
| H8 |
3.4601 |
2.1526 |
1.0850 |
4.4942 |
3.8996 |
2.5034 |
2.5034 |
| 1.7600 |
1.7600 |
5.2651 |
| H9 |
2.7921 |
2.1623 |
1.0837 |
4.0196 |
2.8143 |
3.0700 |
2.5282 |
1.7600 |
| 1.7499 |
4.5789 |
| H10 |
2.7921 |
2.1623 |
1.0837 |
4.0196 |
2.8143 |
2.5282 |
3.0700 |
1.7600 |
1.7499 |
| 4.5789 |
| H11 |
1.8544 |
3.1683 |
4.3774 |
0.9456 |
2.2578 |
3.4314 |
3.4314 |
5.2651 |
4.5789 |
4.5789 |
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Maximum atom distance is 5.2651Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.072 |
|
C2 |
C1 |
O4 |
111.696 |
|
C2 |
C1 |
O5 |
125.866 |
|
O4 |
C1 |
O5 |
122.438 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.250 |
|
C1 |
C2 |
H7 |
107.250 |
|
C1 |
O4 |
H11 |
108.011 |
|
C2 |
C3 |
H8 |
110.127 |
|
C2 |
C3 |
H9 |
110.976 |
|
C2 |
C3 |
H10 |
110.976 |
|
C3 |
C2 |
H6 |
111.527 |
|
C3 |
C2 |
H7 |
111.527 |
|
H6 |
C2 |
H7 |
105.816 |
|
H8 |
C3 |
H9 |
108.496 |
|
H8 |
C3 |
H10 |
108.496 |
|
H9 |
C3 |
H10 |
107.678 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.