return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B1B95/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 0.5665 0.0000   0.5565 -0.1064 0.0000
C2 -0.6012 -0.8080 0.0000   -0.9065 -0.4388 0.0000
C3 0.4409 -1.9079 0.0000   -1.7912 0.7912 0.0000
O4 -0.9480 1.5287 0.0000   1.3236 -1.2182 0.0000
O5 1.1780 0.8250 0.0000   1.0315 1.0022 0.0000
H6 -1.2626 -0.8730 0.8731   -1.0945 -1.0763 0.8731
H7 -1.2626 -0.8730 -0.8731   -1.0945 -1.0763 -0.8731
H8 -0.0417 -2.8900 0.0000   -2.8465 0.5016 0.0000
H9 1.0842 -1.8361 -0.8819   -1.5999 1.4096 -0.8819
H10 1.0842 -1.8361 0.8819   -1.5999 1.4096 0.8819
H11 -0.4797 2.3743 0.0000   2.2420 -0.9169 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5003 2.5134 1.3508 1.2061 2.1045 2.1045 3.4568 2.7795 2.7795 1.8703
C2 1.5003 1.5151 2.3623 2.4151 1.0973 1.0973 2.1559 2.1622 2.1622 3.1846
C3 2.5134 1.5151 3.7066 2.8305 2.1760 2.1760 1.0943 1.0940 1.0940 4.3800
O4 1.3508 2.3623 3.7066 2.2395 2.5748 2.5748 4.5108 4.0286 4.0286 0.9666
O5 1.2061 2.4151 2.8305 2.2395 3.0988 3.0988 3.9102 2.8050 2.8050 2.2690
H6 2.1045 1.0973 2.1760 2.5748 3.0988 1.7461 2.5142 3.0847 2.5368 3.4526
H7 2.1045 1.0973 2.1760 2.5748 3.0988 1.7461 2.5142 2.5368 3.0847 3.4526
H8 3.4568 2.1559 1.0943 4.5108 3.9102 2.5142 2.5142 1.7766 1.7766 5.2825
H9 2.7795 2.1622 1.0940 4.0286 2.8050 3.0847 2.5368 1.7766 1.7638 4.5772
H10 2.7795 2.1622 1.0940 4.0286 2.8050 2.5368 3.0847 1.7766 1.7638 4.5772
H11 1.8703 3.1846 4.3800 0.9666 2.2690 3.4526 3.4526 5.2825 4.5772 4.5772
Maximum atom distance is 5.2825Å 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 112.921 C2 C1 O4 111.802
C2 C1 O5 125.999 O4 C1 O5 122.199
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.207 C1 C2 H7 107.207
C1 O4 H11 106.446 C2 C3 H8 110.378
C2 C3 H9 110.905 C2 C3 H10 110.905
C3 C2 H6 111.816 C3 C2 H7 111.816
H6 C2 H7 105.440 H8 C3 H9 108.556
H8 C3 H10 108.556 H9 C3 H10 107.443

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