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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
CCSD(T)=FULL/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5715 |
0.0000 |
|
0.5616 |
-0.1059 |
0.0000 |
| C2 |
-0.6080 |
-0.8190 |
0.0000 |
|
-0.9175 |
-0.4456 |
0.0000 |
| C3 |
0.4558 |
-1.9235 |
0.0000 |
|
-1.8057 |
0.8045 |
0.0000 |
| O4 |
-0.9686 |
1.5405 |
0.0000 |
|
1.3342 |
-1.2374 |
0.0000 |
| O5 |
1.1900 |
0.8367 |
0.0000 |
|
1.0427 |
1.0143 |
0.0000 |
| H6 |
-1.2685 |
-0.8878 |
0.8835 |
|
-1.1076 |
-1.0819 |
0.8835 |
| H7 |
-1.2685 |
-0.8878 |
-0.8835 |
|
-1.1076 |
-1.0819 |
-0.8835 |
| H8 |
-0.0268 |
-2.9156 |
0.0000 |
|
-2.8701 |
0.5141 |
0.0000 |
| H9 |
1.1007 |
-1.8454 |
-0.8909 |
|
-1.6094 |
1.4237 |
-0.8909 |
| H10 |
1.1007 |
-1.8454 |
0.8909 |
|
-1.6094 |
1.4237 |
0.8909 |
| H11 |
-0.4962 |
2.3907 |
0.0000 |
|
2.2573 |
-0.9307 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5176 |
2.5364 |
1.3701 |
1.2192 |
2.1259 |
2.1259 |
3.4872 |
2.8012 |
2.8012 |
1.8856 |
| C2 |
1.5176 |
|
1.5336 |
2.3868 |
2.4442 |
1.1053 |
1.1053 |
2.1757 |
2.1833 |
2.1833 |
3.2116 |
| C3 |
2.5364 |
1.5336 |
| 3.7455 |
2.8562 |
2.1969 |
2.1969 |
1.1032 |
1.1026 |
1.1026 |
4.4180 |
| O4 |
1.3701 |
2.3868 |
3.7455 |
| 2.2705 |
2.6014 |
2.6014 |
4.5545 |
4.0669 |
4.0669 |
0.9727 |
| O5 |
1.2192 |
2.4442 |
2.8562 |
2.2705 |
| 3.1303 |
3.1303 |
3.9446 |
2.8275 |
2.8275 |
2.2931 |
| H6 |
2.1259 |
1.1053 |
2.1969 |
2.6014 |
3.1303 |
| 1.7670 |
2.5366 |
3.1110 |
2.5554 |
3.4822 |
| H7 |
2.1259 |
1.1053 |
2.1969 |
2.6014 |
3.1303 |
1.7670 |
| 2.5366 |
2.5554 |
3.1110 |
3.4822 |
| H8 |
3.4872 |
2.1757 |
1.1032 |
4.5545 |
3.9446 |
2.5366 |
2.5366 |
| 1.7918 |
1.7918 |
5.3270 |
| H9 |
2.8012 |
2.1833 |
1.1026 |
4.0669 |
2.8275 |
3.1110 |
2.5554 |
1.7918 |
| 1.7818 |
4.6139 |
| H10 |
2.8012 |
2.1833 |
1.1026 |
4.0669 |
2.8275 |
2.5554 |
3.1110 |
1.7918 |
1.7818 |
| 4.6139 |
| H11 |
1.8856 |
3.2116 |
4.4180 |
0.9727 |
2.2931 |
3.4822 |
3.4822 |
5.3270 |
4.6139 |
4.6139 |
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Maximum atom distance is 5.3270Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.460 |
|
C2 |
C1 |
O4 |
111.392 |
|
C2 |
C1 |
O5 |
126.176 |
|
O4 |
C1 |
O5 |
122.431 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.248 |
|
C1 |
C2 |
H7 |
107.248 |
|
C1 |
O4 |
H11 |
105.947 |
|
C2 |
C3 |
H8 |
110.135 |
|
C2 |
C3 |
H9 |
110.774 |
|
C2 |
C3 |
H10 |
110.774 |
|
C3 |
C2 |
H6 |
111.695 |
|
C3 |
C2 |
H7 |
111.695 |
|
H6 |
C2 |
H7 |
106.139 |
|
H8 |
C3 |
H9 |
108.640 |
|
H8 |
C3 |
H10 |
108.640 |
|
H9 |
C3 |
H10 |
107.803 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.