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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

B3LYP/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5713 0.0000   0.5609 0.1087 0.0000
C2 -0.5951 -0.8145 0.0000   -0.6864 -0.7393 0.0000
C3 0.4531 -1.9199 0.0000   -1.9710 0.0794 0.0000
O4 -0.9599 1.5289 0.0000   1.6836 -0.6514 0.0000
O5 1.1732 0.8418 0.0000   0.6031 1.3120 0.0000
H6 -1.2542 -0.8846 0.8690   -0.6297 -1.3997 0.8690
H7 -1.2542 -0.8846 -0.8690   -0.6297 -1.3997 -0.8690
H8 -0.0278 -2.8976 0.0000   -2.8393 -0.5788 0.0000
H9 1.0932 -1.8519 -0.8785   -2.0261 0.7207 -0.8785
H10 1.0932 -1.8519 0.8785   -2.0261 0.7207 0.8785
H11 -0.5041 2.3837 0.0000   2.4361 -0.0412 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5082 2.5321 1.3559 1.2040 2.1090 2.1090 3.4690 2.7998 2.7998 1.8812
C2 1.5082 1.5234 2.3716 2.4229 1.0930 1.0930 2.1590 2.1675 2.1675 3.1995
C3 2.5321 1.5234 3.7270 2.8540 2.1776 2.1776 1.0896 1.0890 1.0890 4.4088
O4 1.3559 2.3716 3.7270 2.2411 2.5820 2.5820 4.5236 4.0517 4.0517 0.9688
O5 1.2040 2.4229 2.8540 2.2411 3.1029 3.1029 3.9275 2.8345 2.8345 2.2784
H6 2.1090 1.0930 2.1776 2.5820 3.1029 1.7381 2.5123 3.0822 2.5389 3.4641
H7 2.1090 1.0930 2.1776 2.5820 3.1029 1.7381 2.5123 2.5389 3.0822 3.4641
H8 3.4690 2.1590 1.0896 4.5236 3.9275 2.5123 2.5123 1.7669 1.7669 5.3028
H9 2.7998 2.1675 1.0890 4.0517 2.8345 3.0822 2.5389 1.7669 1.7570 4.6113
H10 2.7998 2.1675 1.0890 4.0517 2.8345 2.5389 3.0822 1.7669 1.7570 4.6113
H11 1.8812 3.1995 4.4088 0.9688 2.2784 3.4641 3.4641 5.3028 4.6113 4.6113
Maximum atom distance is 5.3028Å 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 113.280 C2 C1 O4 111.689
C2 C1 O5 126.224 O4 C1 O5 122.087
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.271 C1 C2 H7 107.271
C1 O4 H11 106.863 C2 C3 H8 110.328
C2 C3 H9 111.045 C2 C3 H10 111.045
C3 C2 H6 111.618 C3 C2 H7 111.618
H6 C2 H7 105.333 H8 C3 H9 108.386
H8 C3 H10 108.386 H9 C3 H10 107.543

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