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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/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 |
0.5654 |
0.0000 |
|
0.5553 |
-0.1063 |
0.0000 |
| C2 |
-0.6087 |
-0.8051 |
0.0000 |
|
-0.9053 |
-0.4465 |
0.0000 |
| C3 |
0.4487 |
-1.8921 |
0.0000 |
|
-1.7739 |
0.7965 |
0.0000 |
| O4 |
-0.9541 |
1.5195 |
0.0000 |
|
1.3130 |
-1.2228 |
0.0000 |
| O5 |
1.1794 |
0.8147 |
0.0000 |
|
1.0220 |
1.0051 |
0.0000 |
| H6 |
-1.2629 |
-0.8740 |
0.8704 |
|
-1.0959 |
-1.0760 |
0.8704 |
| H7 |
-1.2629 |
-0.8740 |
-0.8704 |
|
-1.0959 |
-1.0760 |
-0.8704 |
| H8 |
-0.0138 |
-2.8770 |
0.0000 |
|
-2.8283 |
0.5275 |
0.0000 |
| H9 |
1.0861 |
-1.8087 |
-0.8768 |
|
-1.5722 |
1.4068 |
-0.8768 |
| H10 |
1.0861 |
-1.8087 |
0.8768 |
|
-1.5722 |
1.4068 |
0.8768 |
| H11 |
-0.4747 |
2.3594 |
0.0000 |
|
2.2280 |
-0.9099 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.4997 |
2.4981 |
1.3493 |
1.2055 |
2.1034 |
2.1034 |
3.4425 |
2.7540 |
2.7540 |
1.8557 |
| C2 |
1.4997 |
|
1.5164 |
2.3501 |
2.4127 |
1.0910 |
1.0910 |
2.1556 |
2.1560 |
2.1560 |
3.1674 |
| C3 |
2.4981 |
1.5164 |
| 3.6887 |
2.8037 |
2.1733 |
2.1733 |
1.0881 |
1.0872 |
1.0872 |
4.3506 |
| O4 |
1.3493 |
2.3501 |
3.6887 |
| 2.2469 |
2.5655 |
2.5655 |
4.4959 |
4.0010 |
4.0010 |
0.9671 |
| O5 |
1.2055 |
2.4127 |
2.8037 |
2.2469 |
| 3.0942 |
3.0942 |
3.8798 |
2.7676 |
2.7676 |
2.2632 |
| H6 |
2.1034 |
1.0910 |
2.1733 |
2.5655 |
3.0942 |
| 1.7408 |
2.5159 |
3.0731 |
2.5281 |
3.4400 |
| H7 |
2.1034 |
1.0910 |
2.1733 |
2.5655 |
3.0942 |
1.7408 |
| 2.5159 |
2.5281 |
3.0731 |
3.4400 |
| H8 |
3.4425 |
2.1556 |
1.0881 |
4.4959 |
3.8798 |
2.5159 |
2.5159 |
| 1.7663 |
1.7663 |
5.2567 |
| H9 |
2.7540 |
2.1560 |
1.0872 |
4.0010 |
2.7676 |
3.0731 |
2.5281 |
1.7663 |
| 1.7536 |
4.5362 |
| H10 |
2.7540 |
2.1560 |
1.0872 |
4.0010 |
2.7676 |
2.5281 |
3.0731 |
1.7663 |
1.7536 |
| 4.5362 |
| H11 |
1.8557 |
3.1674 |
4.3506 |
0.9671 |
2.2632 |
3.4400 |
3.4400 |
5.2567 |
4.5362 |
4.5362 |
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Maximum atom distance is 5.2567Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.841 |
|
C2 |
C1 |
O4 |
111.052 |
|
C2 |
C1 |
O5 |
125.884 |
|
O4 |
C1 |
O5 |
123.064 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.521 |
|
C1 |
C2 |
H7 |
107.521 |
|
C1 |
O4 |
H11 |
105.284 |
|
C2 |
C3 |
H8 |
110.638 |
|
C2 |
C3 |
H9 |
110.722 |
|
C2 |
C3 |
H10 |
110.722 |
|
C3 |
C2 |
H6 |
111.894 |
|
C3 |
C2 |
H7 |
111.894 |
|
H6 |
C2 |
H7 |
105.840 |
|
H8 |
C3 |
H9 |
108.579 |
|
H8 |
C3 |
H10 |
108.579 |
|
H9 |
C3 |
H10 |
107.505 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.