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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/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5656 |
0.0000 |
|
0.5553 |
0.1073 |
0.0000 |
C2 |
-0.6031 |
-0.8107 |
0.0000 |
|
-0.6816 |
-0.7459 |
0.0000 |
C3 |
0.4501 |
-1.9043 |
0.0000 |
|
-1.9551 |
0.0808 |
0.0000 |
O4 |
-0.9608 |
1.5249 |
0.0000 |
|
1.6794 |
-0.6541 |
0.0000 |
O5 |
1.1818 |
0.8273 |
0.0000 |
|
0.5882 |
1.3173 |
0.0000 |
H6 |
-1.2572 |
-0.8782 |
0.8709 |
|
-0.6238 |
-1.4010 |
0.8709 |
H7 |
-1.2572 |
-0.8782 |
-0.8709 |
|
-0.6238 |
-1.4010 |
-0.8709 |
H8 |
-0.0228 |
-2.8845 |
0.0000 |
|
-2.8279 |
-0.5694 |
0.0000 |
H9 |
1.0876 |
-1.8262 |
-0.8780 |
|
-1.9993 |
0.7215 |
-0.8780 |
H10 |
1.0876 |
-1.8262 |
0.8780 |
|
-1.9993 |
0.7215 |
0.8780 |
H11 |
-0.4883 |
2.3720 |
0.0000 |
|
2.4215 |
-0.0296 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5026 |
2.5106 |
1.3577 |
1.2104 |
2.1033 |
2.1033 |
3.4502 |
2.7703 |
2.7703 |
1.8712 |
C2 |
1.5026 |
|
1.5183 |
2.3628 |
2.4226 |
1.0913 |
1.0913 |
2.1536 |
2.1589 |
2.1589 |
3.1847 |
C3 |
2.5106 |
1.5183 |
| 3.7081 |
2.8279 |
2.1740 |
2.1740 |
1.0883 |
1.0878 |
1.0878 |
4.3780 |
O4 |
1.3577 |
2.3628 |
3.7081 |
| 2.2533 |
2.5732 |
2.5732 |
4.5081 |
4.0245 |
4.0245 |
0.9699 |
O5 |
1.2104 |
2.4226 |
2.8279 |
2.2533 |
| 3.1010 |
3.1010 |
3.9024 |
2.7966 |
2.7966 |
2.2749 |
H6 |
2.1033 |
1.0913 |
2.1740 |
2.5732 |
3.1010 |
| 1.7418 |
2.5115 |
3.0749 |
2.5292 |
3.4516 |
H7 |
2.1033 |
1.0913 |
2.1740 |
2.5732 |
3.1010 |
1.7418 |
| 2.5115 |
2.5292 |
3.0749 |
3.4516 |
H8 |
3.4502 |
2.1536 |
1.0883 |
4.5081 |
3.9024 |
2.5115 |
2.5115 |
| 1.7674 |
1.7674 |
5.2771 |
H9 |
2.7703 |
2.1589 |
1.0878 |
4.0245 |
2.7966 |
3.0749 |
2.5292 |
1.7674 |
| 1.7560 |
4.5693 |
H10 |
2.7703 |
2.1589 |
1.0878 |
4.0245 |
2.7966 |
2.5292 |
3.0749 |
1.7674 |
1.7560 |
| 4.5693 |
H11 |
1.8712 |
3.1847 |
4.3780 |
0.9699 |
2.2749 |
3.4516 |
3.4516 |
5.2771 |
4.5693 |
4.5693 |
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Maximum atom distance is 5.2771Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
112.415 |
|
C2 |
C1 |
O4 |
111.292 |
C2 |
C1 |
O5 |
126.151 |
|
O4 |
C1 |
O5 |
122.557 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
107.296 |
|
C1 |
C2 |
H7 |
107.296 |
C1 |
O4 |
H11 |
105.804 |
|
C2 |
C3 |
H8 |
110.326 |
C2 |
C3 |
H9 |
110.780 |
|
C2 |
C3 |
H10 |
110.780 |
C3 |
C2 |
H6 |
111.788 |
|
C3 |
C2 |
H7 |
111.788 |
H6 |
C2 |
H7 |
105.889 |
|
H8 |
C3 |
H9 |
108.621 |
H8 |
C3 |
H10 |
108.621 |
|
H9 |
C3 |
H10 |
107.627 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.