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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

MP2/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0896 -1.5891 0.0000   -1.0269 -1.6303 0.0000
O2 -1.0759 -2.8062 0.0000   -2.1497 -2.1003 0.0000
C3 0.1087 -0.7453 0.0000   -0.7273 -0.1956 0.0000
C4 0.0000 0.5982 0.0000   0.5492 0.2372 0.0000
C5 1.1201 1.5163 0.0000   0.9479 1.6294 0.0000
C6 0.9700 2.8500 0.0000   2.2318 2.0205 0.0000
H7 -2.0461 -1.0255 0.0000   -0.1302 -2.2850 0.0000
H8 1.0721 -1.2446 0.0000   -1.5676 0.4908 0.0000
H9 -0.9963 1.0385 0.0000   1.3484 -0.5030 0.0000
H10 2.1156 1.0824 0.0000   0.1550 2.3713 0.0000
H11 -0.0154 3.3013 0.0000   3.0369 1.2948 0.0000
H12 1.8214 3.5175 0.0000   2.5071 3.0667 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2172 1.4656 2.4437 3.8113 4.8936 1.1103 2.1890 2.6293 4.1725 5.0071 5.8780
O2 1.2172 2.3772 3.5704 4.8483 6.0149 2.0280 2.6557 3.8456 5.0306 6.1990 6.9558
C3 1.4656 2.3772 1.3478 2.4774 3.6970 2.1730 1.0851 2.0983 2.7144 4.0485 4.5939
C4 2.4437 3.5704 1.3478 1.4483 2.4518 2.6121 2.1319 1.0893 2.1703 2.7032 3.4409
C5 3.8113 4.8483 2.4774 1.4483 1.3421 4.0602 2.7613 2.1697 1.0859 2.1156 2.1205
C6 4.8936 6.0149 3.6970 2.4518 1.3421 4.9108 4.0958 2.6736 2.1063 1.0838 1.0819
H7 1.1103 2.0280 2.1730 2.6121 4.0602 4.9108 3.1259 2.3156 4.6651 4.7797 5.9663
H8 2.1890 2.6557 1.0851 2.1319 2.7613 4.0958 3.1259 3.0807 2.5502 4.6742 4.8206
H9 2.6293 3.8456 2.0983 1.0893 2.1697 2.6736 2.3156 3.0807 3.1122 2.4663 3.7530
H10 4.1725 5.0306 2.7144 2.1703 1.0859 2.1063 4.6651 2.5502 3.1122 3.0764 2.4528
H11 5.0071 6.1990 4.0485 2.7032 2.1156 1.0838 4.7797 4.6742 2.4663 3.0764 1.8495
H12 5.8780 6.9558 4.5939 3.4409 2.1205 1.0819 5.9663 4.8206 3.7530 2.4528 1.8495
Maximum atom distance is 6.9558Å 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 120.528 O2 C1 C3 124.511
C3 C4 C5 124.713 C4 C5 C6 122.922
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.449 O2 C1 H7 121.154
C3 C1 H7 114.335 C3 C4 H9 118.470
C4 C3 H8 122.024 C4 C5 H10 117.110
C5 C4 H9 116.817 C5 C6 H11 121.029
C5 C6 H12 121.677 C6 C5 H10 119.967
H11 C6 H12 117.294

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