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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

wB97X-D/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0976 -1.5816 0.0000   -1.0055 -1.6416 0.0000
O2 -1.1004 -2.8110 0.0000   -2.1297 -2.1395 0.0000
C3 0.1067 -0.7400 0.0000   -0.7203 -0.2004 0.0000
C4 0.0000 0.5952 0.0000   0.5448 0.2398 0.0000
C5 1.1307 1.5152 0.0000   0.9315 1.6452 0.0000
C6 0.9910 2.8430 0.0000   2.2030 2.0522 0.0000
H7 -2.0378 -0.9948 0.0000   -0.0898 -2.2659 0.0000
H8 1.0681 -1.2421 0.0000   -1.5671 0.4773 0.0000
H9 -0.9920 1.0478 0.0000   1.3586 -0.4859 0.0000
H10 2.1216 1.0692 0.0000   0.1240 2.3725 0.0000
H11 0.0106 3.3105 0.0000   3.0258 1.3431 0.0000
H12 1.8482 3.5062 0.0000   2.4647 3.1039 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2295 1.4692 2.4379 3.8152 4.8928 1.1083 2.1921 2.6315 4.1701 5.0160 5.8790
O2 1.2295 2.3972 3.5796 4.8677 6.0285 2.0438 2.6766 3.8604 5.0436 6.2215 6.9715
C3 1.4692 2.3972 1.3395 2.4768 3.6905 2.1596 1.0847 2.0984 2.7079 4.0516 4.5894
C4 2.4379 3.5796 1.3395 1.4577 2.4566 2.5848 2.1253 1.0904 2.1739 2.7152 3.4481
C5 3.8152 4.8677 2.4768 1.4577 1.3351 4.0422 2.7581 2.1735 1.0867 2.1160 2.1163
C6 4.8928 6.0285 3.6905 2.4566 1.3351 4.8891 4.0859 2.6750 2.1035 1.0861 1.0837
H7 1.1083 2.0438 2.1596 2.5848 4.0422 4.8891 3.1157 2.2948 4.6433 4.7678 5.9464
H8 2.1921 2.6766 1.0847 2.1253 2.7581 4.0859 3.1157 3.0803 2.5401 4.6738 4.8119
H9 2.6315 3.8604 2.0984 1.0904 2.1735 2.6750 2.2948 3.0803 3.1137 2.4748 3.7564
H10 4.1701 5.0436 2.7079 2.1739 1.0867 2.1035 4.6433 2.5401 3.1137 3.0789 2.4523
H11 5.0160 6.2215 4.0516 2.7152 2.1160 1.0861 4.7678 4.6738 2.4748 3.0789 1.8480
H12 5.8790 6.9715 4.5894 3.4481 2.1163 1.0837 5.9464 4.8119 3.7564 2.4523 1.8480
Maximum atom distance is 6.9715Å 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 120.381 O2 C1 C3 125.082
C3 C4 C5 124.567 C4 C5 C6 123.132
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.473 O2 C1 H7 121.833
C3 C1 H7 113.085 C3 C4 H9 119.091
C4 C3 H8 122.146 C4 C5 H10 116.630
C5 C4 H9 116.342 C5 C6 H11 121.492
C5 C6 H12 121.722 C6 C5 H10 120.238
H11 C6 H12 116.785

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