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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
PBEPBE/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5599 |
0.0000 |
|
0.5474 |
0.1180 |
0.0000 |
| C2 |
-0.6127 |
-0.8289 |
0.0000 |
|
-0.6812 |
-0.7735 |
0.0000 |
| C3 |
0.4845 |
-1.9049 |
0.0000 |
|
-1.9642 |
0.0723 |
0.0000 |
| O4 |
-1.0089 |
1.5244 |
0.0000 |
|
1.7028 |
-0.6651 |
0.0000 |
| O5 |
1.2036 |
0.8441 |
0.0000 |
|
0.5716 |
1.3545 |
0.0000 |
| H6 |
-1.2692 |
-0.9121 |
0.8860 |
|
-0.6242 |
-1.4329 |
0.8860 |
| H7 |
-1.2692 |
-0.9121 |
-0.8860 |
|
-0.6242 |
-1.4329 |
-0.8860 |
| H8 |
0.0423 |
-2.9147 |
0.0000 |
|
-2.8582 |
-0.5726 |
0.0000 |
| H9 |
1.1269 |
-1.7948 |
-0.8893 |
|
-1.9919 |
0.7235 |
-0.8893 |
| H10 |
1.1269 |
-1.7948 |
0.8893 |
|
-1.9919 |
0.7235 |
0.8893 |
| H11 |
-0.5464 |
2.4228 |
0.0000 |
|
2.4835 |
-0.0238 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5179 |
2.5120 |
1.3958 |
1.2367 |
2.1360 |
2.1360 |
3.4749 |
2.7578 |
2.7578 |
1.9414 |
| C2 |
1.5179 |
|
1.5367 |
2.3864 |
2.4694 |
1.1059 |
1.1059 |
2.1862 |
2.1794 |
2.1794 |
3.2523 |
| C3 |
2.5120 |
1.5367 |
| 3.7404 |
2.8415 |
2.2014 |
2.2014 |
1.1023 |
1.1026 |
1.1026 |
4.4488 |
| O4 |
1.3958 |
2.3864 |
3.7404 |
| 2.3148 |
2.6056 |
2.6056 |
4.5619 |
4.0459 |
4.0459 |
1.0104 |
| O5 |
1.2367 |
2.4694 |
2.8415 |
2.3148 |
| 3.1598 |
3.1598 |
3.9341 |
2.7858 |
2.7858 |
2.3569 |
| H6 |
2.1360 |
1.1059 |
2.2014 |
2.6056 |
3.1598 |
| 1.7720 |
2.5526 |
3.1100 |
2.5535 |
3.5254 |
| H7 |
2.1360 |
1.1059 |
2.2014 |
2.6056 |
3.1598 |
1.7720 |
| 2.5526 |
2.5535 |
3.1100 |
3.5254 |
| H8 |
3.4749 |
2.1862 |
1.1023 |
4.5619 |
3.9341 |
2.5526 |
2.5526 |
| 1.7948 |
1.7948 |
5.3698 |
| H9 |
2.7578 |
2.1794 |
1.1026 |
4.0459 |
2.7858 |
3.1100 |
2.5535 |
1.7948 |
| 1.7786 |
4.6237 |
| H10 |
2.7578 |
2.1794 |
1.1026 |
4.0459 |
2.7858 |
2.5535 |
3.1100 |
1.7948 |
1.7786 |
| 4.6237 |
| H11 |
1.9414 |
3.2523 |
4.4488 |
1.0104 |
2.3569 |
3.5254 |
3.5254 |
5.3698 |
4.6237 |
4.6237 |
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Maximum atom distance is 5.3698Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.639 |
|
C2 |
C1 |
O4 |
109.906 |
|
C2 |
C1 |
O5 |
127.090 |
|
O4 |
C1 |
O5 |
123.004 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.967 |
|
C1 |
C2 |
H7 |
107.967 |
|
C1 |
O4 |
H11 |
106.469 |
|
C2 |
C3 |
H8 |
110.796 |
|
C2 |
C3 |
H9 |
110.245 |
|
C2 |
C3 |
H10 |
110.245 |
|
C3 |
C2 |
H6 |
111.788 |
|
C3 |
C2 |
H7 |
111.788 |
|
H6 |
C2 |
H7 |
106.482 |
|
H8 |
C3 |
H9 |
108.977 |
|
H8 |
C3 |
H10 |
108.977 |
|
H9 |
C3 |
H10 |
107.525 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.