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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/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5806 |
0.0000 |
|
0.5694 |
0.1137 |
0.0000 |
| C2 |
-0.6160 |
-0.8599 |
0.0000 |
|
-0.7226 |
-0.7724 |
0.0000 |
| C3 |
0.4896 |
-1.9572 |
0.0000 |
|
-2.0151 |
0.0970 |
0.0000 |
| O4 |
-1.0308 |
1.5560 |
0.0000 |
|
1.7277 |
-0.7063 |
0.0000 |
| O5 |
1.2166 |
0.8959 |
0.0000 |
|
0.6404 |
1.3684 |
0.0000 |
| H6 |
-1.2646 |
-0.9643 |
0.8910 |
|
-0.6981 |
-1.4289 |
0.8910 |
| H7 |
-1.2646 |
-0.9643 |
-0.8910 |
|
-0.6981 |
-1.4289 |
-0.8910 |
| H8 |
0.0334 |
-2.9617 |
0.0000 |
|
-2.9109 |
-0.5470 |
0.0000 |
| H9 |
1.1304 |
-1.8637 |
-0.8931 |
|
-2.0489 |
0.7437 |
-0.8931 |
| H10 |
1.1304 |
-1.8637 |
0.8931 |
|
-2.0489 |
0.7437 |
0.8931 |
| H11 |
-0.4923 |
2.4208 |
0.0000 |
|
2.4703 |
-0.0089 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5667 |
2.5846 |
1.4191 |
1.2568 |
2.1863 |
2.1863 |
3.5425 |
2.8373 |
2.8373 |
1.9049 |
| C2 |
1.5667 |
|
1.5577 |
2.4512 |
2.5380 |
1.1070 |
1.1070 |
2.1999 |
2.2035 |
2.2035 |
3.2830 |
| C3 |
2.5846 |
1.5577 |
| 3.8281 |
2.9442 |
2.2038 |
2.2038 |
1.1033 |
1.1032 |
1.1032 |
4.4868 |
| O4 |
1.4191 |
2.4512 |
3.8281 |
| 2.3424 |
2.6833 |
2.6833 |
4.6413 |
4.1428 |
4.1428 |
1.0188 |
| O5 |
1.2568 |
2.5380 |
2.9442 |
2.3424 |
| 3.2265 |
3.2265 |
4.0350 |
2.9018 |
2.9018 |
2.2903 |
| H6 |
2.1863 |
1.1070 |
2.2038 |
2.6833 |
3.2265 |
| 1.7820 |
2.5433 |
3.1189 |
2.5583 |
3.5846 |
| H7 |
2.1863 |
1.1070 |
2.2038 |
2.6833 |
3.2265 |
1.7820 |
| 2.5433 |
2.5583 |
3.1189 |
3.5846 |
| H8 |
3.5425 |
2.1999 |
1.1033 |
4.6413 |
4.0350 |
2.5433 |
2.5433 |
| 1.7907 |
1.7907 |
5.4081 |
| H9 |
2.8373 |
2.2035 |
1.1032 |
4.1428 |
2.9018 |
3.1189 |
2.5583 |
1.7907 |
| 1.7862 |
4.6677 |
| H10 |
2.8373 |
2.2035 |
1.1032 |
4.1428 |
2.9018 |
2.5583 |
3.1189 |
1.7907 |
1.7862 |
| 4.6677 |
| H11 |
1.9049 |
3.2830 |
4.4868 |
1.0188 |
2.2903 |
3.5846 |
3.5846 |
5.4081 |
4.6677 |
4.6677 |
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Maximum atom distance is 5.4081Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.629 |
|
C2 |
C1 |
O4 |
110.261 |
|
C2 |
C1 |
O5 |
127.682 |
|
O4 |
C1 |
O5 |
122.057 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.488 |
|
C1 |
C2 |
H7 |
108.488 |
|
C1 |
O4 |
H11 |
101.504 |
|
C2 |
C3 |
H8 |
110.357 |
|
C2 |
C3 |
H9 |
110.645 |
|
C2 |
C3 |
H10 |
110.645 |
|
C3 |
C2 |
H6 |
110.450 |
|
C3 |
C2 |
H7 |
110.450 |
|
H6 |
C2 |
H7 |
107.201 |
|
H8 |
C3 |
H9 |
108.502 |
|
H8 |
C3 |
H10 |
108.502 |
|
H9 |
C3 |
H10 |
108.112 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.