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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/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5724 |
0.0000 |
|
0.5622 |
0.1077 |
0.0000 |
| C2 |
-0.6149 |
-0.8240 |
0.0000 |
|
-0.6936 |
-0.7590 |
0.0000 |
| C3 |
0.4578 |
-1.9302 |
0.0000 |
|
-1.9819 |
0.0864 |
0.0000 |
| O4 |
-0.9769 |
1.5420 |
0.0000 |
|
1.6983 |
-0.6692 |
0.0000 |
| O5 |
1.2016 |
0.8451 |
0.0000 |
|
0.6038 |
1.3392 |
0.0000 |
| H6 |
-1.2712 |
-0.8919 |
0.8853 |
|
-0.6367 |
-1.4163 |
0.8853 |
| H7 |
-1.2712 |
-0.8919 |
-0.8853 |
|
-0.6367 |
-1.4163 |
-0.8853 |
| H8 |
-0.0261 |
-2.9223 |
0.0000 |
|
-2.8652 |
-0.5757 |
0.0000 |
| H9 |
1.1025 |
-1.8488 |
-0.8907 |
|
-2.0233 |
0.7348 |
-0.8907 |
| H10 |
1.1025 |
-1.8488 |
0.8907 |
|
-2.0233 |
0.7348 |
0.8907 |
| H11 |
-0.4924 |
2.3980 |
0.0000 |
|
2.4478 |
-0.0322 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5259 |
2.5442 |
1.3763 |
1.2322 |
2.1316 |
2.1316 |
3.4949 |
2.8056 |
2.8056 |
1.8908 |
| C2 |
1.5259 |
|
1.5409 |
2.3936 |
2.4669 |
1.1041 |
1.1041 |
2.1793 |
2.1893 |
2.1893 |
3.2244 |
| C3 |
2.5442 |
1.5409 |
| 3.7569 |
2.8732 |
2.2026 |
2.2026 |
1.1039 |
1.1025 |
1.1025 |
4.4313 |
| O4 |
1.3763 |
2.3936 |
3.7569 |
| 2.2873 |
2.6066 |
2.6066 |
4.5645 |
4.0761 |
4.0761 |
0.9836 |
| O5 |
1.2322 |
2.4669 |
2.8732 |
2.2873 |
| 3.1489 |
3.1489 |
3.9624 |
2.8391 |
2.8391 |
2.2981 |
| H6 |
2.1316 |
1.1041 |
2.2026 |
2.6066 |
3.1489 |
| 1.7707 |
2.5410 |
3.1152 |
2.5593 |
3.4948 |
| H7 |
2.1316 |
1.1041 |
2.2026 |
2.6066 |
3.1489 |
1.7707 |
| 2.5410 |
2.5593 |
3.1152 |
3.4948 |
| H8 |
3.4949 |
2.1793 |
1.1039 |
4.5645 |
3.9624 |
2.5410 |
2.5410 |
| 1.7943 |
1.7943 |
5.3408 |
| H9 |
2.8056 |
2.1893 |
1.1025 |
4.0761 |
2.8391 |
3.1152 |
2.5593 |
1.7943 |
| 1.7814 |
4.6231 |
| H10 |
2.8056 |
2.1893 |
1.1025 |
4.0761 |
2.8391 |
2.5593 |
3.1152 |
1.7943 |
1.7814 |
| 4.6231 |
| H11 |
1.8908 |
3.2244 |
4.4313 |
0.9836 |
2.2981 |
3.4948 |
3.4948 |
5.3408 |
4.6231 |
4.6231 |
|
Maximum atom distance is 5.3408Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.114 |
|
C2 |
C1 |
O4 |
111.021 |
|
C2 |
C1 |
O5 |
126.548 |
|
O4 |
C1 |
O5 |
122.431 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.202 |
|
C1 |
C2 |
H7 |
107.202 |
|
C1 |
O4 |
H11 |
105.276 |
|
C2 |
C3 |
H8 |
109.877 |
|
C2 |
C3 |
H9 |
110.738 |
|
C2 |
C3 |
H10 |
110.738 |
|
C3 |
C2 |
H6 |
111.697 |
|
C3 |
C2 |
H7 |
111.697 |
|
H6 |
C2 |
H7 |
106.611 |
|
H8 |
C3 |
H9 |
108.824 |
|
H8 |
C3 |
H10 |
108.824 |
|
H9 |
C3 |
H10 |
107.777 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.