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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

QCISD/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1582 -1.5794 0.0000   -0.9704 -1.7012 0.0000
O2 -1.1440 -2.8371 0.0000   -2.1248 -2.2008 0.0000
C3 0.0656 -0.7460 0.0000   -0.7080 -0.2440 0.0000
C4 0.0000 0.6156 0.0000   0.5621 0.2508 0.0000
C5 1.1739 1.5092 0.0000   0.8999 1.6870 0.0000
C6 1.0840 2.8657 0.0000   2.1753 2.1576 0.0000
H7 -2.1253 -1.0313 0.0000   -0.0759 -2.3611 0.0000
H8 1.0235 -1.2770 0.0000   -1.5832 0.4144 0.0000
H9 -0.9864 1.1026 0.0000   1.4089 -0.4515 0.0000
H10 2.1598 1.0285 0.0000   0.0592 2.3915 0.0000
H11 0.1176 3.3803 0.0000   3.0390 1.4848 0.0000
H12 1.9704 3.5034 0.0000   2.3964 3.2269 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2578 1.4807 2.4818 3.8701 4.9785 1.1115 2.2026 2.6875 4.2202 5.1212 5.9685
O2 1.2578 2.4158 3.6373 4.9258 6.1226 2.0552 2.6706 3.9429 5.0851 6.3442 7.0641
C3 1.4807 2.4158 1.3631 2.5127 3.7524 2.2094 1.0953 2.1270 2.7449 4.1266 4.6567
C4 2.4818 3.6373 1.3631 1.4753 2.4976 2.6887 2.1516 1.1001 2.1990 2.7673 3.4960
C5 3.8701 4.9258 2.5127 1.4753 1.3595 4.1640 2.7902 2.1982 1.0969 2.1487 2.1474
C6 4.9785 6.1226 3.7524 2.4976 1.3595 5.0484 4.1431 2.7194 2.1290 1.0949 1.0920
H7 1.1115 2.0552 2.2094 2.6887 4.1640 5.0484 3.1584 2.4189 4.7545 4.9491 6.1105
H8 2.2026 2.6706 1.0953 2.1516 2.7902 4.1431 3.1584 3.1149 2.5703 4.7446 4.8732
H9 2.6875 3.9429 2.1270 1.1001 2.1982 2.7194 2.4189 3.1149 3.1471 2.5312 3.8087
H10 4.2202 5.0851 2.7449 2.1990 1.0969 2.1290 4.7545 2.5703 3.1471 3.1148 2.4821
H11 5.1212 6.3442 4.1266 2.7673 2.1487 1.0949 4.9491 4.7446 2.5312 3.1148 1.8569
H12 5.9685 7.0641 4.6567 3.4960 2.1474 1.0920 6.1105 4.8732 3.8087 2.4821 1.8569
Maximum atom distance is 7.0641Å 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 121.494 O2 C1 C3 123.607
C3 C4 C5 124.519 C4 C5 C6 123.488
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.744 O2 C1 H7 120.186
C3 C1 H7 116.207 C3 C4 H9 119.039
C4 C3 H8 121.762 C4 C5 H10 116.729
C5 C4 H9 116.441 C5 C6 H11 121.829
C5 C6 H12 121.941 C6 C5 H10 119.784
H11 C6 H12 116.230

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