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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

wB97X-D/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.3323 0.3513 0.0000   0.5822 1.2487 0.0000
H2 1.7405 1.2251 0.0000   1.5147 1.4953 0.0000
O3 -0.4670 1.6690 0.0000   1.5596 -0.7559 0.0000
C4 0.0000 0.5595 0.0000   0.5506 -0.0993 0.0000
C5 -0.8087 -0.6750 0.0000   -0.8079 -0.6760 0.0000
H6 -1.8758 -0.5040 0.0000   -0.8291 -1.7565 0.0000
C7 -0.2952 -1.8947 0.0000   -1.9170 0.0459 0.0000
H8 0.7734 -2.0568 0.0000   -1.8868 1.1263 0.0000
H9 -0.9371 -2.7647 0.0000   -2.8872 -0.4313 0.0000
Atom - Atom Distances (Å)
  O1 H2 O3 C4 C5 H6 C7 H8 H9
O1 0.9645 2.2302 1.3484 2.3743 3.3201 2.7736 2.4721 3.8548
H2 0.9645 2.2516 1.8634 3.1795 4.0084 3.7252 3.4215 4.8050
O3 2.2302 2.2516 1.2038 2.3688 2.5898 3.5678 3.9269 4.4586
C4 1.3484 1.8634 1.2038 1.4758 2.1563 2.4718 2.7282 3.4538
C5 2.3743 3.1795 2.3688 1.4758 1.0807 1.3234 2.1006 2.0936
H6 3.3201 4.0084 2.5898 2.1563 1.0807 2.1053 3.0707 2.4478
C7 2.7736 3.7252 3.5678 2.4718 1.3234 2.1053 1.0808 1.0812
H8 2.4721 3.4215 3.9269 2.7282 2.1006 3.0707 1.0808 1.8512
H9 3.8548 4.8050 4.4586 3.4538 2.0936 2.4478 1.0812 1.8512
Maximum atom distance is 4.8050Å 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 121.706 O1 C4 C5 114.348
O3 C4 C5 123.946 C4 C5 C7 123.935
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 O1 C4 106.156 C4 C5 H6 114.125
C5 C7 H8 121.462 C5 C7 H9 120.744
H6 C5 C7 121.940 H8 C7 H9 117.794

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