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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/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5703 0.0000   0.5602 0.1071 0.0000
C2 -0.6037 -0.8127 0.0000   -0.6849 -0.7456 0.0000
C3 0.4507 -1.9114 0.0000   -1.9621 0.0838 0.0000
O4 -0.9588 1.5288 0.0000   1.6817 -0.6547 0.0000
O5 1.1809 0.8304 0.0000   0.5939 1.3158 0.0000
H6 -1.2579 -0.8831 0.8714   -0.6312 -1.4014 0.8714
H7 -1.2579 -0.8831 -0.8714   -0.6312 -1.4014 -0.8714
H8 -0.0256 -2.8909 0.0000   -2.8347 -0.5679 0.0000
H9 1.0879 -1.8350 -0.8790   -2.0067 0.7240 -0.8790
H10 1.0879 -1.8350 0.8790   -2.0067 0.7240 0.8790
H11 -0.4928 2.3759 0.0000   2.4261 -0.0379 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5090 2.5223 1.3558 1.2092 2.1105 2.1105 3.4614 2.7824 2.7824 1.8716
C2 1.5090 1.5229 2.3683 2.4258 1.0920 1.0920 2.1572 2.1632 2.1632 3.1905
C3 2.5223 1.5229 3.7178 2.8374 2.1763 2.1763 1.0892 1.0883 1.0883 4.3899
O4 1.3558 2.3683 3.7178 2.2508 2.5819 2.5819 4.5172 4.0345 4.0345 0.9668
O5 1.2092 2.4258 2.8374 2.2508 3.1054 3.1054 3.9120 2.8082 2.8082 2.2780
H6 2.1105 1.0920 2.1763 2.5819 3.1054 1.7429 2.5119 3.0778 2.5316 3.4591
H7 2.1105 1.0920 2.1763 2.5819 3.1054 1.7429 2.5119 2.5316 3.0778 3.4591
H8 3.4614 2.1572 1.0892 4.5172 3.9120 2.5119 2.5119 1.7684 1.7684 5.2875
H9 2.7824 2.1632 1.0883 4.0345 2.8082 3.0778 2.5316 1.7684 1.7580 4.5829
H10 2.7824 2.1632 1.0883 4.0345 2.8082 2.5316 3.0778 1.7684 1.7580 4.5829
H11 1.8716 3.1905 4.3899 0.9668 2.2780 3.4591 3.4591 5.2875 4.5829 4.5829
Maximum atom distance is 5.2875Å 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 112.595 C2 C1 O4 111.408
C2 C1 O5 126.005 O4 C1 O5 122.587
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.385 C1 C2 H7 107.385
C1 O4 H11 106.172 C2 C3 H8 110.248
C2 C3 H9 110.777 C2 C3 H10 110.777
C3 C2 H6 111.612 C3 C2 H7 111.612
H6 C2 H7 105.891 H8 C3 H9 108.610
H8 C3 H10 108.610 H9 C3 H10 107.736

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