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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

LSDA/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5603 0.0000   0.5518 -0.0968 0.0000
C2 -0.6216 -0.7971 0.0000   -0.8924 -0.4746 0.0000
C3 0.4124 -1.8907 0.0000   -1.7911 0.7327 0.0000
O4 -0.9208 1.5389 0.0000   1.3567 -1.1727 0.0000
O5 1.1911 0.7876 0.0000   0.9814 1.0372 0.0000
H6 -1.3006 -0.8522 0.8799   -1.0640 -1.1339 0.8799
H7 -1.3006 -0.8522 -0.8799   -1.0640 -1.1339 -0.8799
H8 -0.0570 -2.8938 0.0000   -2.8602 0.4436 0.0000
H9 1.0709 -1.8094 -0.8879   -1.5973 1.3673 -0.8879
H10 1.0709 -1.8094 0.8879   -1.5973 1.3673 0.8879
H11 -0.3909 2.3708 0.0000   2.2677 -0.7945 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.4929 2.4854 1.3437 1.2126 2.1121 2.1121 3.4546 2.7478 2.7478 1.8523
C2 1.4929 1.5051 2.3550 2.4076 1.1128 1.1128 2.1715 2.1628 2.1628 3.1763
C3 2.4854 1.5051 3.6796 2.7892 2.1879 2.1879 1.1075 1.1084 1.1084 4.3366
O4 1.3437 2.3550 3.6796 2.2415 2.5760 2.5760 4.5161 3.9958 3.9958 0.9863
O5 1.2126 2.4076 2.7892 2.2415 3.1099 3.1099 3.8872 2.7472 2.7472 2.2382
H6 2.1121 1.1128 2.1879 2.5760 3.1099 1.7599 2.5474 3.1089 2.5573 3.4626
H7 2.1121 1.1128 2.1879 2.5760 3.1099 1.7599 2.5474 2.5573 3.1089 3.4626
H8 3.4546 2.1715 1.1075 4.5161 3.8872 2.5474 2.5474 1.7990 1.7990 5.2753
H9 2.7478 2.1628 1.1084 3.9958 2.7472 3.1089 2.5573 1.7990 1.7758 4.5166
H10 2.7478 2.1628 1.1084 3.9958 2.7472 2.5573 3.1089 1.7990 1.7758 4.5166
H11 1.8523 3.1763 4.3366 0.9863 2.2382 3.4626 3.4626 5.2753 4.5166 4.5166
Maximum atom distance is 5.2753Å 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 112.002 C2 C1 O4 112.139
C2 C1 O5 125.409 O4 C1 O5 122.451
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.406 C1 C2 H7 107.406
C1 O4 H11 104.254 C2 C3 H8 111.534
C2 C3 H9 110.783 C2 C3 H10 110.783
C3 C2 H6 112.527 C3 C2 H7 112.527
H6 C2 H7 104.507 H8 C3 H9 108.554
H8 C3 H10 108.554 H9 C3 H10 106.460

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