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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/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5604 0.0000   0.5508 -0.1034 0.0000
C2 -0.6090 -0.8239 0.0000   -0.9221 -0.4465 0.0000
C3 0.4814 -1.9039 0.0000   -1.7824 0.8245 0.0000
O4 -0.9957 1.5211 0.0000   1.3112 -1.2593 0.0000
O5 1.1922 0.8415 0.0000   1.0471 1.0164 0.0000
H6 -1.2599 -0.9052 0.8787   -1.1221 -1.0712 0.8787
H7 -1.2599 -0.9052 -0.8787   -1.1221 -1.0712 -0.8787
H8 0.0356 -2.9027 0.0000   -2.8463 0.5707 0.0000
H9 1.1190 -1.8007 -0.8827   -1.5633 1.4321 -0.8827
H10 1.1190 -1.8007 0.8827   -1.5633 1.4321 0.8827
H11 -0.5600 2.4187 0.0000   2.2738 -0.9968 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5123 2.5109 1.3836 1.2249 2.1230 2.1230 3.4633 2.7579 2.7579 1.9409
C2 1.5123 1.5347 2.3766 2.4531 1.0965 1.0965 2.1765 2.1724 2.1724 3.2430
C3 2.5109 1.5347 3.7299 2.8359 2.1912 2.1912 1.0938 1.0938 1.0938 4.4463
O4 1.3836 2.3766 3.7299 2.2910 2.5939 2.5939 4.5424 4.0355 4.0355 0.9978
O5 1.2249 2.4531 2.8359 2.2910 3.1362 3.1362 3.9188 2.7867 2.7867 2.3575
H6 2.1230 1.0965 2.1912 2.5939 3.1362 1.7574 2.5378 3.0925 2.5419 3.5086
H7 2.1230 1.0965 2.1912 2.5939 3.1362 1.7574 2.5378 2.5419 3.0925 3.5086
H8 3.4633 2.1765 1.0938 4.5424 3.9188 2.5378 2.5378 1.7796 1.7796 5.3547
H9 2.7579 2.1724 1.0938 4.0355 2.7867 3.0925 2.5419 1.7796 1.7654 4.6262
H10 2.7579 2.1724 1.0938 4.0355 2.7867 2.5419 3.0925 1.7796 1.7654 4.6262
H11 1.9409 3.2430 4.4463 0.9978 2.3575 3.5086 3.5086 5.3547 4.6262 4.6262
Maximum atom distance is 5.3547Å 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 110.980 C2 C1 O4 110.228
C2 C1 O5 127.013 O4 C1 O5 122.759
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.870 C1 C2 H7 107.870
C1 O4 H11 108.086 C2 C3 H8 110.676
C2 C3 H9 110.352 C2 C3 H10 110.352
C3 C2 H6 111.690 C3 C2 H7 111.690
H6 C2 H7 106.519 H8 C3 H9 108.887
H8 C3 H10 108.887 H9 C3 H10 107.611

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