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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

PBEPBE/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5599 0.0000   0.5474 0.1180 0.0000
C2 -0.6127 -0.8289 0.0000   -0.6812 -0.7735 0.0000
C3 0.4845 -1.9049 0.0000   -1.9642 0.0723 0.0000
O4 -1.0089 1.5244 0.0000   1.7028 -0.6651 0.0000
O5 1.2036 0.8441 0.0000   0.5716 1.3545 0.0000
H6 -1.2692 -0.9121 0.8860   -0.6242 -1.4329 0.8860
H7 -1.2692 -0.9121 -0.8860   -0.6242 -1.4329 -0.8860
H8 0.0423 -2.9147 0.0000   -2.8582 -0.5726 0.0000
H9 1.1269 -1.7948 -0.8893   -1.9919 0.7235 -0.8893
H10 1.1269 -1.7948 0.8893   -1.9919 0.7235 0.8893
H11 -0.5464 2.4228 0.0000   2.4835 -0.0238 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5179 2.5120 1.3958 1.2367 2.1360 2.1360 3.4749 2.7578 2.7578 1.9414
C2 1.5179 1.5367 2.3864 2.4694 1.1059 1.1059 2.1862 2.1794 2.1794 3.2523
C3 2.5120 1.5367 3.7404 2.8415 2.2014 2.2014 1.1023 1.1026 1.1026 4.4488
O4 1.3958 2.3864 3.7404 2.3148 2.6056 2.6056 4.5619 4.0459 4.0459 1.0104
O5 1.2367 2.4694 2.8415 2.3148 3.1598 3.1598 3.9341 2.7858 2.7858 2.3569
H6 2.1360 1.1059 2.2014 2.6056 3.1598 1.7720 2.5526 3.1100 2.5535 3.5254
H7 2.1360 1.1059 2.2014 2.6056 3.1598 1.7720 2.5526 2.5535 3.1100 3.5254
H8 3.4749 2.1862 1.1023 4.5619 3.9341 2.5526 2.5526 1.7948 1.7948 5.3698
H9 2.7578 2.1794 1.1026 4.0459 2.7858 3.1100 2.5535 1.7948 1.7786 4.6237
H10 2.7578 2.1794 1.1026 4.0459 2.7858 2.5535 3.1100 1.7948 1.7786 4.6237
H11 1.9414 3.2523 4.4488 1.0104 2.3569 3.5254 3.5254 5.3698 4.6237 4.6237
Maximum atom distance is 5.3698Å 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 110.639 C2 C1 O4 109.906
C2 C1 O5 127.090 O4 C1 O5 123.004
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.967 C1 C2 H7 107.967
C1 O4 H11 106.469 C2 C3 H8 110.796
C2 C3 H9 110.245 C2 C3 H10 110.245
C3 C2 H6 111.788 C3 C2 H7 111.788
H6 C2 H7 106.482 H8 C3 H9 108.977
H8 C3 H10 108.977 H9 C3 H10 107.525

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