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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*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1289 -1.5743 0.0000   -1.9104 -0.3211 0.0000
O2 -1.1146 -2.7654 0.0000   -2.9737 0.2158 0.0000
C3 0.0806 -0.7350 0.0000   -0.6246 0.3957 0.0000
C4 0.0000 0.5913 0.0000   0.5310 -0.2602 0.0000
C5 1.1501 1.4957 0.0000   1.8492 0.3747 0.0000
C6 1.0379 2.8141 0.0000   2.9838 -0.3061 0.0000
H7 -2.0779 -1.0274 0.0000   -1.8369 -1.4139 0.0000
H8 1.0245 -1.2515 0.0000   -0.6731 1.4707 0.0000
H9 -0.9730 1.0579 0.0000   0.5219 -1.3393 0.0000
H10 2.1249 1.0380 0.0000   1.8671 1.4514 0.0000
H11 0.0785 3.3020 0.0000   2.9997 -1.3823 0.0000
H12 1.9020 3.4527 0.0000   3.9374 0.1888 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.1912 1.4722 2.4422 3.8235 4.8942 1.0953 2.1775 2.6368 4.1727 5.0235 5.8700
O2 1.1912 2.3560 3.5369 4.8255 5.9803 1.9871 2.6206 3.8259 4.9960 6.1835 6.9112
C3 1.4722 2.3560 1.3288 2.4738 3.6760 2.1782 1.0761 2.0796 2.7060 4.0369 4.5666
C4 2.4422 3.5369 1.3288 1.4631 2.4532 2.6340 2.1085 1.0791 2.1713 2.7118 3.4358
C5 3.8235 4.8255 2.4738 1.4631 1.3232 4.0971 2.7501 2.1678 1.0769 2.1002 2.0965
C6 4.8942 5.9803 3.6760 2.4532 1.3232 4.9463 4.0657 2.6699 2.0823 1.0763 1.0744
H7 1.0953 1.9871 2.1782 2.6340 4.0971 4.9463 3.1105 2.3599 4.6829 4.8367 5.9926
H8 2.1775 2.6206 1.0761 2.1085 2.7501 4.0657 3.1105 3.0535 2.5402 4.6507 4.7854
H9 2.6368 3.8259 2.0796 1.0791 2.1678 2.6699 2.3599 3.0535 3.0980 2.4782 3.7418
H10 4.1727 4.9960 2.7060 2.1713 1.0769 2.0823 4.6829 2.5402 3.0980 3.0517 2.4249
H11 5.0235 6.1835 4.0369 2.7118 2.1002 1.0763 4.8367 4.6507 2.4782 3.0517 1.8297
H12 5.8700 6.9112 4.5666 3.4358 2.0965 1.0744 5.9926 4.7854 3.7418 2.4249 1.8297
Maximum atom distance is 6.9112Å 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 121.280 O2 C1 C3 124.067
C3 C4 C5 124.703 C4 C5 C6 123.315
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.555 O2 C1 H7 120.645
C3 C1 H7 115.288 C3 C4 H9 119.094
C4 C3 H8 122.165 C4 C5 H10 116.668
C5 C4 H9 116.203 C5 C6 H11 121.817
C5 C6 H12 121.600 C6 C5 H10 120.016
H11 C6 H12 116.582

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