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 C3H4O2 (2-Propenoic acid) 1A' CS

1910171554
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5) INChIKey=NIXOWILDQLNWCW-UHFFFAOYSA-N

HF/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.3182 0.3672 0.0000   0.1274 1.3624 0.0000
H2 1.7338 1.2178 0.0000   0.8907 1.9224 0.0000
O3 -0.4622 1.6467 0.0000   1.7026 -0.1625 0.0000
C4 0.0000 0.5578 0.0000   0.5489 0.0990 0.0000
C5 -0.8057 -0.6776 0.0000   -0.5238 -0.9132 0.0000
H6 -1.8649 -0.5107 0.0000   -0.1716 -1.9259 0.0000
C7 -0.2888 -1.8842 0.0000   -1.8030 -0.6186 0.0000
H8 0.7717 -2.0438 0.0000   -2.1483 0.3967 0.0000
H9 -0.9219 -2.7503 0.0000   -2.5430 -1.3955 0.0000
Atom - Atom Distances (Å)
  O1 H2 O3 C4 C5 H6 C7 H8 H9
O1 0.9467 2.1925 1.3319 2.3670 3.3019 2.7660 2.4721 3.8389
H2 0.9467 2.2375 1.8552 3.1688 3.9922 3.7031 3.4005 4.7748
O3 2.1925 2.2375 1.1830 2.3496 2.5733 3.5351 3.8913 4.4210
C4 1.3319 1.8552 1.1830 1.4749 2.1493 2.4589 2.7136 3.4342
C5 2.3670 3.1688 2.3496 1.4749 1.0722 1.3126 2.0868 2.0760
H6 3.3019 3.9922 2.5733 2.1493 1.0722 2.0906 3.0499 2.4300
C7 2.7660 3.7031 3.5351 2.4589 1.3126 2.0906 1.0724 1.0729
H8 2.4721 3.4005 3.8913 2.7136 2.0868 3.0499 1.0724 1.8351
H9 3.8389 4.7748 4.4210 3.4342 2.0760 2.4300 1.0729 1.8351
Maximum atom distance is 4.7748Å between atoms H2 and H9.
picture of 2-Propenoic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C4 O3 121.224 O1 C4 C5 114.886
O3 C4 C5 123.890 C4 C5 C7 123.696
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 O1 C4 107.813 C4 C5 H6 114.157
C5 C7 H8 121.750 C5 C7 H9 120.642
H6 C5 C7 122.147 H8 C7 H9 117.608

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