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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

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5698 0.0000   0.5599 0.1061 0.0000
C2 -0.6050 -0.8140 0.0000   -0.6872 -0.7460 0.0000
C3 0.4496 -1.9146 0.0000   -1.9648 0.0852 0.0000
O4 -0.9608 1.5311 0.0000   1.6832 -0.6590 0.0000
O5 1.1846 0.8342 0.0000   0.5991 1.3192 0.0000
H6 -1.2634 -0.8869 0.8724   -0.6362 -1.4064 0.8724
H7 -1.2634 -0.8869 -0.8724   -0.6362 -1.4064 -0.8724
H8 -0.0273 -2.8977 0.0000   -2.8419 -0.5663 0.0000
H9 1.0904 -1.8402 -0.8806   -2.0111 0.7287 -0.8806
H10 1.0904 -1.8402 0.8806   -2.0111 0.7287 0.8806
H11 -0.4843 2.3824 0.0000   2.4309 -0.0322 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5103 2.5248 1.3591 1.2138 2.1164 2.1164 3.4676 2.7879 2.7879 1.8762
C2 1.5103 1.5243 2.3720 2.4330 1.0954 1.0954 2.1623 2.1686 2.1686 3.1987
C3 2.5248 1.5243 3.7232 2.8454 2.1798 2.1798 1.0926 1.0916 1.0916 4.3973
O4 1.3591 2.3720 3.7232 2.2558 2.5883 2.5883 4.5261 4.0434 4.0434 0.9756
O5 1.2138 2.4330 2.8454 2.2558 3.1171 3.1171 3.9238 2.8173 2.8173 2.2764
H6 2.1164 1.0954 2.1798 2.5883 3.1171 1.7449 2.5164 3.0858 2.5395 3.4722
H7 2.1164 1.0954 2.1798 2.5883 3.1171 1.7449 2.5164 2.5395 3.0858 3.4722
H8 3.4676 2.1623 1.0926 4.5261 3.9238 2.5164 2.5164 1.7728 1.7728 5.2998
H9 2.7879 2.1686 1.0916 4.0434 2.8173 3.0858 2.5395 1.7728 1.7612 4.5919
H10 2.7879 2.1686 1.0916 4.0434 2.8173 2.5395 3.0858 1.7728 1.7612 4.5919
H11 1.8762 3.1987 4.3973 0.9756 2.2764 3.4722 3.4722 5.2998 4.5919 4.5919
Maximum atom distance is 5.2998Å 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 112.610 C2 C1 O4 111.399
C2 C1 O5 126.196 O4 C1 O5 122.405
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.561 C1 C2 H7 107.561
C1 O4 H11 105.773 C2 C3 H8 110.350
C2 C3 H9 110.912 C2 C3 H10 110.912
C3 C2 H6 111.580 C3 C2 H7 111.580
H6 C2 H7 105.584 H8 C3 H9 108.513
H8 C3 H10 108.513 H9 C3 H10 107.545

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