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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)/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5747 0.0000   0.5647 -0.1065 0.0000
C2 -0.6112 -0.8163 0.0000   -0.9155 -0.4493 0.0000
C3 0.4528 -1.9176 0.0000   -1.8004 0.8004 0.0000
O4 -0.9631 1.5368 0.0000   1.3316 -1.2312 0.0000
O5 1.1874 0.8302 0.0000   1.0359 1.0129 0.0000
H6 -1.2755 -0.8870 0.8835   -1.1080 -1.0890 0.8835
H7 -1.2755 -0.8870 -0.8835   -1.1080 -1.0890 -0.8835
H8 -0.0217 -2.9157 0.0000   -2.8692 0.5192 0.0000
H9 1.1005 -1.8342 -0.8910   -1.5984 1.4215 -0.8910
H10 1.1005 -1.8342 0.8910   -1.5984 1.4215 0.8910
H11 -0.4723 2.3783 0.0000   2.2495 -0.9049 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5194 2.5331 1.3613 1.2145 2.1316 2.1316 3.4904 2.7942 2.7942 1.8644
C2 1.5194 1.5312 2.3793 2.4384 1.1076 1.1076 2.1805 2.1817 2.1817 3.1977
C3 2.5331 1.5312 3.7332 2.8443 2.1976 2.1976 1.1051 1.1048 1.1048 4.3944
O4 1.3613 2.3793 3.7332 2.2635 2.5986 2.5986 4.5509 4.0516 4.0516 0.9742
O5 1.2145 2.4384 2.8443 2.2635 3.1296 3.1296 3.9361 2.8107 2.8107 2.2696
H6 2.1316 1.1076 2.1976 2.5986 3.1296 1.7670 2.5433 3.1131 2.5579 3.4767
H7 2.1316 1.1076 2.1976 2.5986 3.1296 1.7670 2.5433 2.5579 3.1131 3.4767
H8 3.4904 2.1805 1.1051 4.5509 3.9361 2.5433 2.5433 1.7953 1.7953 5.3131
H9 2.7942 2.1817 1.1048 4.0516 2.8107 3.1131 2.5579 1.7953 1.7820 4.5839
H10 2.7942 2.1817 1.1048 4.0516 2.8107 2.5579 3.1131 1.7953 1.7820 4.5839
H11 1.8644 3.1977 4.3944 0.9742 2.2696 3.4767 3.4767 5.3131 4.5839 4.5839
Maximum atom distance is 5.3131Å 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 112.268 C2 C1 O4 111.251
C2 C1 O5 125.862 O4 C1 O5 122.886
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.436 C1 C2 H7 107.436
C1 O4 H11 104.719 C2 C3 H8 110.564
C2 C3 H9 110.677 C2 C3 H10 110.677
C3 C2 H6 111.769 C3 C2 H7 111.769
H6 C2 H7 105.810 H8 C3 H9 108.659
H8 C3 H10 108.659 H9 C3 H10 107.515

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