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Geometry for C5H6O (Pentadienal) 1A' CS

1910171554
InChI=1S/C5H6O/c1-2-3-4-5-6/h2-5H,1H2/b4-3+ INChIKey=PPXGQLMPUIVFRE-ONEGZZNKSA-N

HF/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1175 -1.5793 0.0000   -0.9760 -1.6704 0.0000
O2 -1.1030 -2.7639 0.0000   -2.0606 -2.1470 0.0000
C3 0.0887 -0.7346 0.0000   -0.7056 -0.2229 0.0000
C4 0.0000 0.5875 0.0000   0.5349 0.2429 0.0000
C5 1.1414 1.5007 0.0000   0.8946 1.6597 0.0000
C6 1.0180 2.8148 0.0000   2.1421 2.0907 0.0000
H7 -2.0672 -1.0273 0.0000   -0.0807 -2.3070 0.0000
H8 1.0351 -1.2472 0.0000   -1.5636 0.4269 0.0000
H9 -0.9769 1.0466 0.0000   1.3569 -0.4568 0.0000
H10 2.1199 1.0500 0.0000   0.0797 2.3643 0.0000
H11 0.0530 3.2922 0.0000   2.9757 1.4094 0.0000
H12 1.8763 3.4618 0.0000   2.3764 3.1396 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.1847 1.4725 2.4379 3.8195 4.8855 1.0985 2.1781 2.6296 4.1705 5.0101 5.8630
O2 1.1847 2.3533 3.5282 4.8191 5.9682 1.9863 2.6214 3.8126 4.9932 6.1654 6.9018
C3 1.4725 2.3533 1.3251 2.4708 3.6690 2.1757 1.0763 2.0757 2.7038 4.0269 4.5612
C4 2.4379 3.5282 1.3251 1.4618 2.4489 2.6231 2.1066 1.0794 2.1697 2.7052 3.4325
C5 3.8195 4.8191 2.4708 1.4618 1.3198 4.0848 2.7500 2.1664 1.0773 2.0961 2.0942
C6 4.8855 5.9682 3.6690 2.4489 1.3198 4.9275 4.0620 2.6657 2.0805 1.0766 1.0748
H7 1.0985 1.9863 2.1757 2.6231 4.0848 4.9275 3.1101 2.3430 4.6740 4.8118 5.9751
H8 2.1781 2.6214 1.0763 2.1066 2.7500 4.0620 3.1101 3.0512 2.5404 4.6444 4.7835
H9 2.6296 3.8126 2.0757 1.0794 2.1664 2.6657 2.3430 3.0512 3.0968 2.4705 3.7381
H10 4.1705 4.9932 2.7038 2.1697 1.0773 2.0805 4.6740 2.5404 3.0968 3.0494 2.4240
H11 5.0101 6.1654 4.0269 2.7052 2.0961 1.0766 4.8118 4.6444 2.4705 3.0494 1.8311
H12 5.8630 6.9018 4.5612 3.4325 2.0942 1.0748 5.9751 4.7835 3.7381 2.4240 1.8311
Maximum atom distance is 6.9018Å between atoms O2 and H12.
picture of Pentadienal
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C4 121.163 O2 C1 C3 124.301
C3 C4 C5 124.824 C4 C5 C6 123.300
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.556 O2 C1 H7 120.867
C3 C1 H7 114.832 C3 C4 H9 119.012
C4 C3 H8 122.281 C4 C5 H10 116.605
C5 C4 H9 116.164 C5 C6 H11 121.686
C5 C6 H12 121.647 C6 C5 H10 120.095
H11 C6 H12 116.666

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