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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/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0915 -1.5897 0.0000   -1.0198 -1.6365 0.0000
O2 -1.0896 -2.8253 0.0000   -2.1530 -2.1294 0.0000
C3 0.1052 -0.7425 0.0000   -0.7226 -0.2008 0.0000
C4 0.0000 0.6004 0.0000   0.5502 0.2403 0.0000
C5 1.1225 1.5221 0.0000   0.9455 1.6379 0.0000
C6 0.9835 2.8560 0.0000   2.2235 2.0445 0.0000
H7 -2.0340 -1.0021 0.0000   -0.1042 -2.2650 0.0000
H8 1.0679 -1.2438 0.0000   -1.5673 0.4807 0.0000
H9 -0.9950 1.0471 0.0000   1.3578 -0.4927 0.0000
H10 2.1159 1.0797 0.0000   0.1424 2.3712 0.0000
H11 0.0032 3.3238 0.0000   3.0447 1.3334 0.0000
H12 1.8399 3.5206 0.0000   2.4898 3.0953 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2357 1.4661 2.4469 3.8190 4.9061 1.1106 2.1869 2.6385 4.1728 5.0340 5.8913
O2 1.2357 2.4011 3.5948 4.8778 6.0478 2.0533 2.6750 3.8736 5.0521 6.2455 6.9895
C3 1.4661 2.4011 1.3470 2.4826 3.7042 2.1548 1.0854 2.1008 2.7136 4.0677 4.6026
C4 2.4469 3.5948 1.3470 1.4524 2.4607 2.5894 2.1310 1.0907 2.1695 2.7235 3.4515
C5 3.8190 4.8778 2.4826 1.4524 1.3412 4.0417 2.7664 2.1702 1.0874 2.1212 2.1234
C6 4.9061 6.0478 3.7042 2.4607 1.3412 4.8980 4.1007 2.6808 2.1066 1.0863 1.0840
H7 1.1106 2.0533 2.1548 2.5894 4.0417 4.8980 3.1112 2.2976 4.6428 4.7816 5.9550
H8 2.1869 2.6750 1.0854 2.1310 2.7664 4.1007 3.1112 3.0828 2.5489 4.6901 4.8265
H9 2.6385 3.8736 2.1008 1.0907 2.1702 2.6808 2.2976 3.0828 3.1111 2.4860 3.7623
H10 4.1728 5.0521 2.7136 2.1695 1.0874 2.1066 4.6428 2.5489 3.1111 3.0822 2.4565
H11 5.0340 6.2455 4.0677 2.7235 2.1212 1.0863 4.7816 4.6901 2.4860 3.0822 1.8472
H12 5.8913 6.9895 4.6026 3.4515 2.1234 1.0840 5.9550 4.8265 3.7623 2.4565 1.8472
Maximum atom distance is 6.9895Å 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 120.816 O2 C1 C3 125.207
C3 C4 C5 124.911 C4 C5 C6 123.441
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.201 O2 C1 H7 122.026
C3 C1 H7 112.768 C3 C4 H9 118.657
C4 C3 H8 121.983 C4 C5 H10 116.605
C5 C4 H9 116.432 C5 C6 H11 121.459
C5 C6 H12 121.866 C6 C5 H10 119.953
H11 C6 H12 116.676

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