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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

B3PW91/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5717 0.0000   0.5619 0.1053 0.0000
C2 -0.5999 -0.8112 0.0000   -0.6869 -0.7390 0.0000
C3 0.4451 -1.9140 0.0000   -1.9633 0.0850 0.0000
O4 -0.9561 1.5279 0.0000   1.6778 -0.6584 0.0000
O5 1.1796 0.8341 0.0000   0.6026 1.3130 0.0000
H6 -1.2681 -0.8784 0.8758   -0.6299 -1.4081 0.8758
H7 -1.2681 -0.8784 -0.8758   -0.6299 -1.4081 -0.8758
H8 -0.0357 -2.9035 0.0000   -2.8473 -0.5697 0.0000
H9 1.0939 -1.8442 -0.8854   -2.0141 0.7356 -0.8854
H10 1.0939 -1.8442 0.8854   -2.0141 0.7356 0.8854
H11 -0.4757 2.3745 0.0000   2.4215 -0.0303 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5074 2.5252 1.3522 1.2085 2.1160 2.1160 3.4753 2.7958 2.7958 1.8646
C2 1.5074 1.5193 2.3661 2.4236 1.1036 1.1036 2.1670 2.1725 2.1725 3.1882
C3 2.5252 1.5193 3.7162 2.8446 2.1851 2.1851 1.1001 1.0998 1.0998 4.3863
O4 1.3522 2.3661 3.7162 2.2456 2.5797 2.5797 4.5260 4.0444 4.0444 0.9734
O5 1.2085 2.4236 2.8446 2.2456 3.1130 3.1130 3.9302 2.8221 2.8221 2.2612
H6 2.1160 1.1036 2.1851 2.5797 3.1130 1.7515 2.5272 3.1005 2.5518 3.4607
H7 2.1160 1.1036 2.1851 2.5797 3.1130 1.7515 2.5272 2.5518 3.1005 3.4607
H8 3.4753 2.1670 1.1001 4.5260 3.9302 2.5272 2.5272 1.7838 1.7838 5.2963
H9 2.7958 2.1725 1.0998 4.0444 2.8221 3.1005 2.5518 1.7838 1.7707 4.5875
H10 2.7958 2.1725 1.0998 4.0444 2.8221 2.5518 3.1005 1.7838 1.7707 4.5875
H11 1.8646 3.1882 4.3863 0.9734 2.2612 3.4607 3.4607 5.2963 4.5875 4.5875
Maximum atom distance is 5.2963Å 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 113.090 C2 C1 O4 111.555
C2 C1 O5 125.992 O4 C1 O5 122.453
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.264 C1 C2 H7 107.264
C1 O4 H11 105.437 C2 C3 H8 110.626
C2 C3 H9 111.077 C2 C3 H10 111.077
C3 C2 H6 111.856 C3 C2 H7 111.856
H6 C2 H7 105.039 H8 C3 H9 108.357
H8 C3 H10 108.357 H9 C3 H10 107.218

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