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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

B2PLYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0876 -1.5943 0.0000   -1.0297 -1.6323 0.0000
O2 -1.0706 -2.8076 0.0000   -2.1496 -2.0996 0.0000
C3 0.1056 -0.7443 0.0000   -0.7248 -0.1993 0.0000
C4 0.0000 0.5978 0.0000   0.5484 0.2379 0.0000
C5 1.1161 1.5203 0.0000   0.9505 1.6289 0.0000
C6 0.9694 2.8516 0.0000   2.2302 2.0243 0.0000
H7 -2.0471 -1.0325 0.0000   -0.1325 -2.2889 0.0000
H8 1.0682 -1.2452 0.0000   -1.5674 0.4843 0.0000
H9 -0.9957 1.0389 0.0000   1.3493 -0.4999 0.0000
H10 2.1110 1.0849 0.0000   0.1552 2.3684 0.0000
H11 -0.0133 3.3093 0.0000   3.0412 1.3048 0.0000
H12 1.8211 3.5191 0.0000   2.5036 3.0712 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2135 1.4650 2.4470 3.8153 4.8987 1.1118 2.1839 2.6348 4.1724 5.0199 5.8827
O2 1.2135 2.3751 3.5698 4.8490 6.0157 2.0260 2.6487 3.8473 5.0274 6.2076 6.9562
C3 1.4650 2.3751 1.3462 2.4797 3.6982 2.1719 1.0851 2.0958 2.7143 4.0553 4.5955
C4 2.4470 3.5698 1.3462 1.4479 2.4535 2.6169 2.1301 1.0890 2.1664 2.7115 3.4424
C5 3.8153 4.8490 2.4797 1.4479 1.3394 4.0647 2.7658 2.1659 1.0860 2.1157 2.1195
C6 4.8987 6.0157 3.6982 2.4535 1.3394 4.9179 4.0980 2.6735 2.1034 1.0841 1.0820
H7 1.1118 2.0260 2.1719 2.6169 4.0647 4.9179 3.1225 2.3230 4.6661 4.7945 5.9732
H8 2.1839 2.6487 1.0851 2.1301 2.7658 4.0980 3.1225 3.0784 2.5528 4.6811 4.8234
H9 2.6348 3.8473 2.0958 1.0890 2.1659 2.6735 2.3230 3.0784 3.1070 2.4738 3.7530
H10 4.1724 5.0274 2.7143 2.1664 1.0860 2.1034 4.6661 2.5528 3.1070 3.0758 2.4513
H11 5.0199 6.2076 4.0553 2.7115 2.1157 1.0841 4.7945 4.6811 2.4738 3.0758 1.8464
H12 5.8827 6.9562 4.5955 3.4424 2.1195 1.0820 5.9732 4.8234 3.7530 2.4513 1.8464
Maximum atom distance is 6.9562Å 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 120.963 O2 C1 C3 124.661
C3 C4 C5 125.075 C4 C5 C6 123.291
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.044 O2 C1 H7 121.151
C3 C1 H7 114.188 C3 C4 H9 118.395
C4 C3 H8 121.993 C4 C5 H10 116.793
C5 C4 H9 116.530 C5 C6 H11 121.257
C5 C6 H12 121.802 C6 C5 H10 119.916
H11 C6 H12 116.941

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