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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

CCSD(T)=FULL/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5715 0.0000   0.5616 -0.1059 0.0000
C2 -0.6080 -0.8190 0.0000   -0.9175 -0.4456 0.0000
C3 0.4558 -1.9235 0.0000   -1.8057 0.8045 0.0000
O4 -0.9686 1.5405 0.0000   1.3342 -1.2374 0.0000
O5 1.1900 0.8367 0.0000   1.0427 1.0143 0.0000
H6 -1.2685 -0.8878 0.8835   -1.1076 -1.0819 0.8835
H7 -1.2685 -0.8878 -0.8835   -1.1076 -1.0819 -0.8835
H8 -0.0268 -2.9156 0.0000   -2.8701 0.5141 0.0000
H9 1.1007 -1.8454 -0.8909   -1.6094 1.4237 -0.8909
H10 1.1007 -1.8454 0.8909   -1.6094 1.4237 0.8909
H11 -0.4962 2.3907 0.0000   2.2573 -0.9307 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5176 2.5364 1.3701 1.2192 2.1259 2.1259 3.4872 2.8012 2.8012 1.8856
C2 1.5176 1.5336 2.3868 2.4442 1.1053 1.1053 2.1757 2.1833 2.1833 3.2116
C3 2.5364 1.5336 3.7455 2.8562 2.1969 2.1969 1.1032 1.1026 1.1026 4.4180
O4 1.3701 2.3868 3.7455 2.2705 2.6014 2.6014 4.5545 4.0669 4.0669 0.9727
O5 1.2192 2.4442 2.8562 2.2705 3.1303 3.1303 3.9446 2.8275 2.8275 2.2931
H6 2.1259 1.1053 2.1969 2.6014 3.1303 1.7670 2.5366 3.1110 2.5554 3.4822
H7 2.1259 1.1053 2.1969 2.6014 3.1303 1.7670 2.5366 2.5554 3.1110 3.4822
H8 3.4872 2.1757 1.1032 4.5545 3.9446 2.5366 2.5366 1.7918 1.7918 5.3270
H9 2.8012 2.1833 1.1026 4.0669 2.8275 3.1110 2.5554 1.7918 1.7818 4.6139
H10 2.8012 2.1833 1.1026 4.0669 2.8275 2.5554 3.1110 1.7918 1.7818 4.6139
H11 1.8856 3.2116 4.4180 0.9727 2.2931 3.4822 3.4822 5.3270 4.6139 4.6139
Maximum atom distance is 5.3270Å 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 112.460 C2 C1 O4 111.392
C2 C1 O5 126.176 O4 C1 O5 122.431
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.248 C1 C2 H7 107.248
C1 O4 H11 105.947 C2 C3 H8 110.135
C2 C3 H9 110.774 C2 C3 H10 110.774
C3 C2 H6 111.695 C3 C2 H7 111.695
H6 C2 H7 106.139 H8 C3 H9 108.640
H8 C3 H10 108.640 H9 C3 H10 107.803

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