|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B3LYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5795 |
0.0000 |
|
0.5667 |
0.1211 |
0.0000 |
| C2 |
-0.6005 |
-0.8674 |
0.0000 |
|
-0.7228 |
-0.7685 |
0.0000 |
| C3 |
0.5131 |
-1.9502 |
0.0000 |
|
-2.0144 |
0.0943 |
0.0000 |
| O4 |
-1.0570 |
1.5368 |
0.0000 |
|
1.7237 |
-0.7126 |
0.0000 |
| O5 |
1.2055 |
0.9143 |
0.0000 |
|
0.6423 |
1.3700 |
0.0000 |
| H6 |
-1.2475 |
-0.9759 |
0.8893 |
|
-0.6937 |
-1.4239 |
0.8893 |
| H7 |
-1.2475 |
-0.9759 |
-0.8893 |
|
-0.6937 |
-1.4239 |
-0.8893 |
| H8 |
0.0664 |
-2.9562 |
0.0000 |
|
-2.9048 |
-0.5527 |
0.0000 |
| H9 |
1.1503 |
-1.8484 |
-0.8914 |
|
-2.0480 |
0.7387 |
-0.8914 |
| H10 |
1.1503 |
-1.8484 |
0.8914 |
|
-2.0480 |
0.7387 |
0.8914 |
| H11 |
-0.5355 |
2.4245 |
0.0000 |
|
2.4829 |
-0.0172 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5666 |
2.5813 |
1.4261 |
1.2512 |
2.1832 |
2.1832 |
3.5363 |
2.8307 |
2.8307 |
1.9211 |
| C2 |
1.5666 |
|
1.5533 |
2.4472 |
2.5370 |
1.1051 |
1.1051 |
2.1926 |
2.1960 |
2.1960 |
3.2926 |
| C3 |
2.5813 |
1.5533 |
| 3.8242 |
2.9470 |
2.2000 |
2.2000 |
1.1007 |
1.1004 |
1.1004 |
4.4987 |
| O4 |
1.4261 |
2.4472 |
3.8242 |
| 2.3466 |
2.6722 |
2.6722 |
4.6313 |
4.1384 |
4.1384 |
1.0296 |
| O5 |
1.2512 |
2.5370 |
2.9470 |
2.3466 |
| 3.2220 |
3.2220 |
4.0347 |
2.9035 |
2.9035 |
2.3048 |
| H6 |
2.1832 |
1.1051 |
2.2000 |
2.6722 |
3.2220 |
| 1.7786 |
2.5374 |
3.1115 |
2.5516 |
3.5862 |
| H7 |
2.1832 |
1.1051 |
2.2000 |
2.6722 |
3.2220 |
1.7786 |
| 2.5374 |
2.5516 |
3.1115 |
3.5862 |
| H8 |
3.5363 |
2.1926 |
1.1007 |
4.6313 |
4.0347 |
2.5374 |
2.5374 |
| 1.7879 |
1.7879 |
5.4142 |
| H9 |
2.8307 |
2.1960 |
1.1004 |
4.1384 |
2.9035 |
3.1115 |
2.5516 |
1.7879 |
| 1.7827 |
4.6792 |
| H10 |
2.8307 |
2.1960 |
1.1004 |
4.1384 |
2.9035 |
2.5516 |
3.1115 |
1.7879 |
1.7827 |
| 4.6792 |
| H11 |
1.9211 |
3.2926 |
4.4987 |
1.0296 |
2.3048 |
3.5862 |
3.5862 |
5.4142 |
4.6792 |
4.6792 |
|
Maximum atom distance is 5.4142Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.656 |
|
C2 |
C1 |
O4 |
109.625 |
|
C2 |
C1 |
O5 |
128.060 |
|
O4 |
C1 |
O5 |
122.315 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.365 |
|
C1 |
C2 |
H7 |
108.365 |
|
C1 |
O4 |
H11 |
101.731 |
|
C2 |
C3 |
H8 |
110.248 |
|
C2 |
C3 |
H9 |
110.528 |
|
C2 |
C3 |
H10 |
110.528 |
|
C3 |
C2 |
H6 |
110.570 |
|
C3 |
C2 |
H7 |
110.570 |
|
H6 |
C2 |
H7 |
107.168 |
|
H8 |
C3 |
H9 |
108.636 |
|
H8 |
C3 |
H10 |
108.636 |
|
H9 |
C3 |
H10 |
108.201 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.