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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/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5670 |
0.0000 |
|
0.5569 |
-0.1066 |
0.0000 |
| C2 |
-0.5991 |
-0.8121 |
0.0000 |
|
-0.9103 |
-0.4357 |
0.0000 |
| C3 |
0.4540 |
-1.9055 |
0.0000 |
|
-1.7861 |
0.8043 |
0.0000 |
| O4 |
-0.9661 |
1.5226 |
0.0000 |
|
1.3137 |
-1.2353 |
0.0000 |
| O5 |
1.1796 |
0.8328 |
0.0000 |
|
1.0398 |
1.0020 |
0.0000 |
| H6 |
-1.2501 |
-0.8839 |
0.8725 |
|
-1.1032 |
-1.0615 |
0.8725 |
| H7 |
-1.2501 |
-0.8839 |
-0.8725 |
|
-1.1032 |
-1.0615 |
-0.8725 |
| H8 |
-0.0211 |
-2.8849 |
0.0000 |
|
-2.8374 |
0.5219 |
0.0000 |
| H9 |
1.0913 |
-1.8295 |
-0.8782 |
|
-1.5916 |
1.4159 |
-0.8782 |
| H10 |
1.0913 |
-1.8295 |
0.8782 |
|
-1.5916 |
1.4159 |
0.8782 |
| H11 |
-0.4986 |
2.3725 |
0.0000 |
|
2.2363 |
-0.9359 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5036 |
2.5138 |
1.3589 |
1.2092 |
2.1045 |
2.1045 |
3.4520 |
2.7758 |
2.7758 |
1.8731 |
| C2 |
1.5036 |
|
1.5181 |
2.3634 |
2.4228 |
1.0909 |
1.0909 |
2.1519 |
2.1596 |
2.1596 |
3.1862 |
| C3 |
2.5138 |
1.5181 |
| 3.7106 |
2.8328 |
2.1700 |
2.1700 |
1.0885 |
1.0877 |
1.0877 |
4.3828 |
| O4 |
1.3589 |
2.3634 |
3.7106 |
| 2.2539 |
2.5755 |
2.5755 |
4.5077 |
4.0300 |
4.0300 |
0.9700 |
| O5 |
1.2092 |
2.4228 |
2.8328 |
2.2539 |
| 3.1003 |
3.1003 |
3.9068 |
2.8048 |
2.8048 |
2.2775 |
| H6 |
2.1045 |
1.0909 |
2.1700 |
2.5755 |
3.1003 |
| 1.7450 |
2.5052 |
3.0727 |
2.5252 |
3.4539 |
| H7 |
2.1045 |
1.0909 |
2.1700 |
2.5755 |
3.1003 |
1.7450 |
| 2.5052 |
2.5252 |
3.0727 |
3.4539 |
| H8 |
3.4520 |
2.1519 |
1.0885 |
4.5077 |
3.9068 |
2.5052 |
2.5052 |
| 1.7671 |
1.7671 |
5.2790 |
| H9 |
2.7758 |
2.1596 |
1.0877 |
4.0300 |
2.8048 |
3.0727 |
2.5252 |
1.7671 |
| 1.7564 |
4.5777 |
| H10 |
2.7758 |
2.1596 |
1.0877 |
4.0300 |
2.8048 |
2.5252 |
3.0727 |
1.7671 |
1.7564 |
| 4.5777 |
| H11 |
1.8731 |
3.1862 |
4.3828 |
0.9700 |
2.2775 |
3.4539 |
3.4539 |
5.2790 |
4.5777 |
4.5777 |
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Maximum atom distance is 5.2790Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.595 |
|
C2 |
C1 |
O4 |
111.205 |
|
C2 |
C1 |
O5 |
126.180 |
|
O4 |
C1 |
O5 |
122.615 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.343 |
|
C1 |
C2 |
H7 |
107.343 |
|
C1 |
O4 |
H11 |
105.871 |
|
C2 |
C3 |
H8 |
110.199 |
|
C2 |
C3 |
H9 |
110.861 |
|
C2 |
C3 |
H10 |
110.861 |
|
C3 |
C2 |
H6 |
111.504 |
|
C3 |
C2 |
H7 |
111.504 |
|
H6 |
C2 |
H7 |
106.213 |
|
H8 |
C3 |
H9 |
108.579 |
|
H8 |
C3 |
H10 |
108.579 |
|
H9 |
C3 |
H10 |
107.675 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.