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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/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.3143 0.3679 0.0000   0.0873 1.3620 0.0000
H2 1.7380 1.2130 0.0000   0.8261 1.9518 0.0000
O3 -0.4779 1.6496 0.0000   1.7128 -0.1254 0.0000
C4 0.0000 0.5671 0.0000   0.5547 0.1176 0.0000
C5 -0.7999 -0.6811 0.0000   -0.5004 -0.9238 0.0000
H6 -1.8614 -0.5164 0.0000   -0.1191 -1.9280 0.0000
C7 -0.2755 -1.8907 0.0000   -1.7924 -0.6617 0.0000
H8 0.7878 -2.0441 0.0000   -2.1630 0.3467 0.0000
H9 -0.9028 -2.7643 0.0000   -2.5169 -1.4566 0.0000
Atom - Atom Distances (Å)
  O1 H2 O3 C4 C5 H6 C7 H8 H9
O1 0.9453 2.2033 1.3293 2.3601 3.2965 2.7620 2.4688 3.8375
H2 0.9453 2.2585 1.8541 3.1668 3.9933 3.6996 3.3928 4.7742
O3 2.2033 2.2585 1.1833 2.3528 2.5701 3.5460 3.9045 4.4342
C4 1.3293 1.8541 1.1833 1.4825 2.1538 2.4731 2.7274 3.4515
C5 2.3601 3.1668 2.3528 1.4825 1.0742 1.3183 2.0925 2.0857
H6 3.2965 3.9933 2.5701 2.1538 1.0742 2.0985 3.0581 2.4437
C7 2.7620 3.6996 3.5460 2.4731 1.3183 2.0985 1.0743 1.0755
H8 2.4688 3.3928 3.9045 2.7274 2.0925 3.0581 1.0743 1.8377
H9 3.8375 4.7742 4.4342 3.4515 2.0857 2.4437 1.0755 1.8377
Maximum atom distance is 4.7742Å 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 122.437 O1 C4 C5 114.039
O3 C4 C5 123.524 C4 C5 C7 123.906
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 O1 C4 108.012 C4 C5 H6 113.834
C5 C7 H8 121.649 C5 C7 H9 120.877
H6 C5 C7 122.260 H8 C7 H9 117.474

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