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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

CCD/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5636 0.0000   0.5514 0.1169 0.0000
C2 -0.6148 -0.8259 0.0000   -0.6804 -0.7728 0.0000
C3 0.4831 -1.9146 0.0000   -1.9731 0.0753 0.0000
O4 -0.9940 1.5354 0.0000   1.7083 -0.6538 0.0000
O5 1.1946 0.8379 0.0000   0.5719 1.3424 0.0000
H6 -1.2633 -0.9078 0.8836   -0.6259 -1.4242 0.8836
H7 -1.2633 -0.9078 -0.8836   -0.6259 -1.4242 -0.8836
H8 0.0307 -2.9145 0.0000   -2.8575 -0.5747 0.0000
H9 1.1202 -1.8117 -0.8872   -2.0047 0.7199 -0.8872
H10 1.1202 -1.8117 0.8872   -2.0047 0.7199 0.8872
H11 -0.5585 2.4277 0.0000   2.4908 -0.0426 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5195 2.5248 1.3901 1.2256 2.1312 2.1312 3.4783 2.7720 2.7720 1.9459
C2 1.5195 1.5461 2.3916 2.4581 1.0991 1.0991 2.1861 2.1838 2.1838 3.2542
C3 2.5248 1.5461 3.7529 2.8430 2.2010 2.2010 1.0975 1.0971 1.0971 4.4654
O4 1.3901 2.3916 3.7529 2.2970 2.6120 2.6120 4.5664 4.0571 4.0571 0.9929
O5 1.2256 2.4581 2.8430 2.2970 3.1416 3.1416 3.9288 2.7952 2.7952 2.3665
H6 2.1312 1.0991 2.2010 2.6120 3.1416 1.7672 2.5460 3.1038 2.5491 3.5218
H7 2.1312 1.0991 2.2010 2.6120 3.1416 1.7672 2.5460 2.5491 3.1038 3.5218
H8 3.4783 2.1861 1.0975 4.5664 3.9288 2.5460 2.5460 1.7862 1.7862 5.3746
H9 2.7720 2.1838 1.0971 4.0571 2.7952 3.1038 2.5491 1.7862 1.7743 4.6452
H10 2.7720 2.1838 1.0971 4.0571 2.7952 2.5491 3.1038 1.7862 1.7743 4.6452
H11 1.9459 3.2542 4.4654 0.9929 2.3665 3.5218 3.5218 5.3746 4.6452 4.6452
Maximum atom distance is 5.3746Å between atoms H8 and H11.
picture of Propanoic Acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 110.890 C2 C1 O4 110.487
C2 C1 O5 126.799 O4 C1 O5 122.714
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.868 C1 C2 H7 107.868
C1 O4 H11 108.338 C2 C3 H8 110.416
C2 C3 H9 110.265 C2 C3 H10 110.265
C3 C2 H6 111.503 C3 C2 H7 111.503
H6 C2 H7 107.017 H8 C3 H9 108.954
H8 C3 H10 108.954 H9 C3 H10 107.930

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.