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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

B3LYP/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1014 -1.5864 0.0000   -1.0145 -1.6433 0.0000
O2 -1.0857 -2.7989 0.0000   -2.1324 -2.1131 0.0000
C3 0.0924 -0.7413 0.0000   -0.7165 -0.2113 0.0000
C4 0.0000 0.6004 0.0000   0.5505 0.2398 0.0000
C5 1.1250 1.5103 0.0000   0.9354 1.6345 0.0000
C6 0.9987 2.8413 0.0000   2.2061 2.0503 0.0000
H7 -2.0655 -1.0339 0.0000   -0.1231 -2.3065 0.0000
H8 1.0511 -1.2497 0.0000   -1.5655 0.4646 0.0000
H9 -0.9906 1.0521 0.0000   1.3602 -0.4880 0.0000
H10 2.1155 1.0646 0.0000   0.1312 2.3646 0.0000
H11 0.0248 3.3182 0.0000   3.0322 1.3479 0.0000
H12 1.8622 3.4936 0.0000   2.4592 3.1024 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2126 1.4626 2.4485 3.8139 4.9005 1.1112 2.1787 2.6408 4.1685 5.0322 5.8812
O2 1.2126 2.3710 3.5685 4.8431 6.0131 2.0187 2.6393 3.8522 5.0174 6.2170 6.9488
C3 1.4626 2.3710 1.3449 2.4770 3.6955 2.1776 1.0852 2.0950 2.7119 4.0600 4.5898
C4 2.4485 3.5685 1.3449 1.4469 2.4534 2.6339 2.1279 1.0887 2.1658 2.7179 3.4407
C5 3.8139 4.8431 2.4770 1.4469 1.3370 4.0807 2.7610 2.1647 1.0862 2.1163 2.1159
C6 4.9005 6.0131 3.6955 2.4534 1.3370 4.9403 4.0914 2.6756 2.0986 1.0844 1.0822
H7 1.1112 2.0187 2.1776 2.6339 4.0807 4.9403 3.1241 2.3467 4.6781 4.8281 5.9938
H8 2.1787 2.6393 1.0852 2.1279 2.7610 4.0914 3.1241 3.0769 2.5473 4.6817 4.8121
H9 2.6408 3.8522 2.0950 1.0887 2.1647 2.6756 2.3467 3.0769 3.1062 2.4832 3.7549
H10 4.1685 5.0174 2.7119 2.1658 1.0862 2.0986 4.6781 2.5473 3.1062 3.0740 2.4421
H11 5.0322 6.2170 4.0600 2.7179 2.1163 1.0844 4.8281 4.6817 2.4832 3.0740 1.8458
H12 5.8812 6.9488 4.5898 3.4407 2.1159 1.0822 5.9938 4.8121 3.7549 2.4421 1.8458
Maximum atom distance is 6.9488Å 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 121.357 O2 C1 C3 124.554
C3 C4 C5 125.027 C4 C5 C6 123.546
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.768 O2 C1 H7 120.555
C3 C1 H7 114.891 C3 C4 H9 118.449
C4 C3 H8 121.875 C4 C5 H10 116.811
C5 C4 H9 116.524 C5 C6 H11 121.506
C5 C6 H12 121.646 C6 C5 H10 119.644
H11 C6 H12 116.848

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