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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

HSEh1PBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.3328 0.3372 0.0000   0.5654 1.2531 0.0000
H2 1.7545 1.2094 0.0000   1.4979 1.5156 0.0000
O3 -0.4661 1.6811 0.0000   1.5735 -0.7533 0.0000
C4 0.0000 0.5626 0.0000   0.5539 -0.0985 0.0000
C5 -0.8112 -0.6687 0.0000   -0.8004 -0.6816 0.0000
H6 -1.8817 -0.4888 0.0000   -0.8107 -1.7671 0.0000
C7 -0.2962 -1.8991 0.0000   -1.9216 0.0410 0.0000
H8 0.7771 -2.0626 0.0000   -1.8946 1.1263 0.0000
H9 -0.9386 -2.7742 0.0000   -2.8957 -0.4383 0.0000
Atom - Atom Distances (Å)
  O1 H2 O3 C4 C5 H6 C7 H8 H9
O1 0.9687 2.2455 1.3517 2.3683 3.3190 2.7667 2.4633 3.8523
H2 0.9687 2.2702 1.8699 3.1796 4.0132 3.7239 3.4148 4.8085
O3 2.2455 2.2702 1.2117 2.3750 2.5908 3.5842 3.9447 4.4803
C4 1.3517 1.8699 1.2117 1.4745 2.1555 2.4795 2.7378 3.4663
C5 2.3683 3.1796 2.3750 1.4745 1.0855 1.3339 2.1133 2.1094
H6 3.3190 4.0132 2.5908 2.1555 1.0855 2.1220 3.0897 2.4724
C7 2.7667 3.7239 3.5842 2.4795 1.3339 2.1220 1.0857 1.0856
H8 2.4633 3.4148 3.9447 2.7378 2.1133 3.0897 1.0857 1.8575
H9 3.8523 4.8085 4.4803 3.4663 2.1094 2.4724 1.0856 1.8575
Maximum atom distance is 4.8085Å 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 122.223 O1 C4 C5 113.780
O3 C4 C5 123.997 C4 C5 C7 123.906
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 O1 C4 106.205 C4 C5 H6 113.839
C5 C7 H8 121.376 C5 C7 H9 121.002
H6 C5 C7 122.255 H8 C7 H9 117.622

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