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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

B1B95/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0742 -1.5861 0.0000   -1.0346 -1.6122 0.0000
O2 -1.0740 -2.8166 0.0000   -2.1656 -2.0968 0.0000
C3 0.1191 -0.7428 0.0000   -0.7296 -0.1832 0.0000
C4 0.0000 0.5936 0.0000   0.5456 0.2339 0.0000
C5 1.1107 1.5226 0.0000   0.9619 1.6207 0.0000
C6 0.9527 2.8495 0.0000   2.2437 1.9983 0.0000
H7 -2.0137 -0.9994 0.0000   -0.1252 -2.2445 0.0000
H8 1.0835 -1.2357 0.0000   -1.5626 0.5091 0.0000
H9 -0.9983 1.0292 0.0000   1.3393 -0.5121 0.0000
H10 2.1067 1.0917 0.0000   0.1734 2.3665 0.0000
H11 -0.0338 3.2997 0.0000   3.0461 1.2689 0.0000
H12 1.7976 3.5254 0.0000   2.5321 3.0411 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2305 1.4612 2.4300 3.7997 4.8768 1.1076 2.1860 2.6164 4.1580 4.9953 5.8629
O2 1.2305 2.3925 3.5753 4.8581 6.0177 2.0458 2.6748 3.8465 5.0391 6.2040 6.9618
C3 1.4612 2.3925 1.3417 2.4729 3.6878 2.1482 1.0831 2.0949 2.7048 4.0453 4.5863
C4 2.4300 3.5753 1.3417 1.4480 2.4489 2.5676 2.1261 1.0892 2.1648 2.7063 3.4390
C5 3.7997 4.8581 2.4729 1.4480 1.3363 4.0152 2.7584 2.1660 1.0852 2.1137 2.1173
C6 4.8768 6.0177 3.6878 2.4489 1.3363 4.8594 4.0873 2.6684 2.1028 1.0844 1.0819
H7 1.1076 2.0458 2.1482 2.5676 4.0152 4.8594 3.1062 2.2685 4.6206 4.7330 5.9160
H8 2.1860 2.6748 1.0831 2.1261 2.7584 4.0873 3.1062 3.0763 2.5424 4.6709 4.8143
H9 2.6164 3.8465 2.0949 1.0892 2.1660 2.6684 2.2685 3.0763 3.1057 2.4668 3.7481
H10 4.1580 5.0391 2.7048 2.1648 1.0852 2.1028 4.6206 2.5424 3.1057 3.0752 2.4532
H11 4.9953 6.2040 4.0453 2.7063 2.1137 1.0844 4.7330 4.6709 2.4668 3.0752 1.8452
H12 5.8629 6.9618 4.5863 3.4390 2.1173 1.0819 5.9160 4.8143 3.7481 2.4532 1.8452
Maximum atom distance is 6.9618Å 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 120.154 O2 C1 C3 125.242
C3 C4 C5 124.816 C4 C5 C6 123.121
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.683 O2 C1 H7 121.991
C3 C1 H7 112.768 C3 C4 H9 118.667
C4 C3 H8 122.163 C4 C5 H10 116.697
C5 C4 H9 116.517 C5 C6 H11 121.315
C5 C6 H12 121.870 C6 C5 H10 120.182
H11 C6 H12 116.815

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