return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1611 -1.5881 0.0000   -0.9591 -1.7176 0.0000
O2 -1.1580 -2.8627 0.0000   -2.1189 -2.2464 0.0000
C3 0.0726 -0.7534 0.0000   -0.7151 -0.2482 0.0000
C4 0.0000 0.6228 0.0000   0.5660 0.2597 0.0000
C5 1.1787 1.5193 0.0000   0.8893 1.7049 0.0000
C6 1.0885 2.8895 0.0000   2.1723 2.1944 0.0000
H7 -2.1207 -1.0247 0.0000   -0.0469 -2.3548 0.0000
H8 1.0356 -1.2774 0.0000   -1.5929 0.4085 0.0000
H9 -0.9910 1.1027 0.0000   1.4155 -0.4409 0.0000
H10 2.1675 1.0421 0.0000   0.0432 2.4046 0.0000
H11 0.1189 3.3990 0.0000   3.0397 1.5256 0.0000
H12 1.9818 3.5192 0.0000   2.3721 3.2689 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2746 1.4895 2.4972 3.8898 5.0110 1.1127 2.2186 2.6961 4.2423 5.1487 5.9969
O2 1.2746 2.4420 3.6728 4.9661 6.1754 2.0748 2.7065 3.9689 5.1290 6.3905 7.1125
C3 1.4895 2.4420 1.3781 2.5276 3.7820 2.2100 1.0963 2.1393 2.7591 4.1527 4.6798
C4 2.4972 3.6728 1.3781 1.4809 2.5146 2.6854 2.1640 1.1011 2.2077 2.7788 3.5096
C5 3.8898 4.9661 2.5276 1.4809 1.3732 4.1663 2.8003 2.2094 1.0979 2.1579 2.1552
C6 5.0110 6.1754 3.7820 2.5146 1.3732 5.0617 4.1672 2.7418 2.1394 1.0953 1.0929
H7 1.1127 2.0748 2.2100 2.6854 4.1663 5.0617 3.1664 2.4087 4.7603 4.9583 6.1219
H8 2.2186 2.7065 1.0963 2.1640 2.8003 4.1672 3.1664 3.1260 2.5809 4.7653 4.8890
H9 2.6961 3.9689 2.1393 1.1011 2.2094 2.7418 2.4087 3.1260 3.1591 2.5505 3.8311
H10 4.2423 5.1290 2.7591 2.2077 1.0979 2.1394 4.7603 2.5809 3.1591 3.1227 2.4841
H11 5.1487 6.3905 4.1527 2.7788 2.1579 1.0953 4.9583 4.7653 2.5505 3.1227 1.8668
H12 5.9969 7.1125 4.6798 3.5096 2.1552 1.0929 6.1219 4.8890 3.8311 2.4841 1.8668
Maximum atom distance is 7.1125Å 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 121.060 O2 C1 C3 123.940
C3 C4 C5 124.237 C4 C5 C6 123.491
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.373 O2 C1 H7 120.557
C3 C1 H7 115.503 C3 C4 H9 118.858
C4 C3 H8 121.567 C4 C5 H10 116.981
C5 C4 H9 116.905 C5 C6 H11 121.482
C5 C6 H12 121.417 C6 C5 H10 119.528
H11 C6 H12 117.101

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