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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

CCD/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1283 -1.5793 0.0000   -0.9717 -1.6802 0.0000
O2 -1.1123 -2.7955 0.0000   -2.0857 -2.1684 0.0000
C3 0.0845 -0.7406 0.0000   -0.7092 -0.2292 0.0000
C4 0.0000 0.6010 0.0000   0.5473 0.2484 0.0000
C5 1.1496 1.5026 0.0000   0.8931 1.6679 0.0000
C6 1.0330 2.8380 0.0000   2.1572 2.1137 0.0000
H7 -2.0838 -1.0241 0.0000   -0.0712 -2.3207 0.0000
H8 1.0366 -1.2571 0.0000   -1.5731 0.4243 0.0000
H9 -0.9824 1.0663 0.0000   1.3770 -0.4538 0.0000
H10 2.1323 1.0442 0.0000   0.0694 2.3732 0.0000
H11 0.0640 3.3206 0.0000   2.9972 1.4309 0.0000
H12 1.8994 3.4834 0.0000   2.3867 3.1694 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2164 1.4745 2.4549 3.8323 4.9177 1.1050 2.1887 2.6496 4.1849 5.0429 5.8989
O2 1.2164 2.3781 3.5741 4.8570 6.0282 2.0203 2.6429 3.8640 5.0270 6.2283 6.9639
C3 1.4745 2.3781 1.3442 2.4832 3.7022 2.1867 1.0832 2.0983 2.7164 4.0612 4.5973
C4 2.4549 3.5741 1.3442 1.4610 2.4640 2.6426 2.1277 1.0870 2.1778 2.7204 3.4519
C5 3.8323 4.8570 2.4832 1.4610 1.3405 4.1035 2.7620 2.1762 1.0844 2.1175 2.1179
C6 4.9177 6.0282 3.7022 2.4640 1.3405 4.9629 4.0951 2.6834 2.1039 1.0825 1.0804
H7 1.1050 2.0203 2.1867 2.6426 4.1035 4.9629 3.1290 2.3628 4.6960 4.8466 6.0152
H8 2.1887 2.6429 1.0832 2.1277 2.7620 4.0951 3.1290 3.0781 2.5488 4.6799 4.8183
H9 2.6496 3.8640 2.0983 1.0870 2.1762 2.6834 2.3628 3.0781 3.1148 2.4853 3.7613
H10 4.1849 5.0270 2.7164 2.1778 1.0844 2.1039 4.6960 2.5488 3.1148 3.0757 2.4503
H11 5.0429 6.2283 4.0612 2.7204 2.1175 1.0825 4.8466 4.6799 2.4853 3.0757 1.8426
H12 5.8989 6.9639 4.5973 3.4519 2.1179 1.0804 6.0152 4.8183 3.7613 2.4503 1.8426
Maximum atom distance is 6.9639Å 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 121.064 O2 C1 C3 123.915
C3 C4 C5 124.503 C4 C5 C6 123.116
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.854 O2 C1 H7 120.910
C3 C1 H7 115.175 C3 C4 H9 118.947
C4 C3 H8 122.082 C4 C5 H10 116.884
C5 C4 H9 116.550 C5 C6 H11 121.467
C5 C6 H12 121.687 C6 C5 H10 120.001
H11 C6 H12 116.846

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