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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

CCD/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1402 -1.5865 0.0000   -0.9733 -1.6941 0.0000
O2 -1.1364 -2.8268 0.0000   -2.1042 -2.2033 0.0000
C3 0.0855 -0.7416 0.0000   -0.7106 -0.2286 0.0000
C4 0.0000 0.6041 0.0000   0.5501 0.2497 0.0000
C5 1.1617 1.5149 0.0000   0.8992 1.6840 0.0000
C6 1.0533 2.8584 0.0000   2.1673 2.1407 0.0000
H7 -2.0858 -1.0075 0.0000   -0.0552 -2.3157 0.0000
H8 1.0451 -1.2602 0.0000   -1.5795 0.4307 0.0000
H9 -0.9887 1.0773 0.0000   1.3896 -0.4549 0.0000
H10 2.1491 1.0463 0.0000   0.0644 2.3894 0.0000
H11 0.0825 3.3561 0.0000   3.0218 1.4625 0.0000
H12 1.9276 3.5066 0.0000   2.3962 3.2047 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2403 1.4888 2.4696 3.8623 4.9567 1.1087 2.2096 2.6681 4.2132 5.0916 5.9457
O2 1.2403 2.4169 3.6143 4.9124 6.0923 2.0521 2.6858 3.9069 5.0790 6.3019 7.0357
C3 1.4888 2.4169 1.3484 2.5000 3.7277 2.1875 1.0907 2.1124 2.7303 4.0976 4.6303
C4 2.4696 3.6143 1.3484 1.4762 2.4882 2.6359 2.1372 1.0961 2.1941 2.7532 3.4842
C5 3.8623 4.9124 2.5000 1.4762 1.3478 4.1120 2.7776 2.1944 1.0930 2.1341 2.1339
C6 4.9567 6.0923 3.7277 2.4882 1.3478 4.9798 4.1185 2.7096 2.1176 1.0909 1.0884
H7 1.1087 2.0521 2.1875 2.6359 4.1120 4.9798 3.1410 2.3558 4.7066 4.8726 6.0402
H8 2.2096 2.6858 1.0907 2.1372 2.7776 4.1185 3.1410 3.0984 2.5571 4.7155 4.8478
H9 2.6681 3.9069 2.1124 1.0961 2.1944 2.7096 2.3558 3.0984 3.1379 2.5180 3.7956
H10 4.2132 5.0790 2.7303 2.1941 1.0930 2.1176 4.7066 2.5571 3.1379 3.0993 2.4702
H11 5.0916 6.3019 4.0976 2.7532 2.1341 1.0909 4.8726 4.7155 2.5180 3.0993 1.8512
H12 5.9457 7.0357 4.6303 3.4842 2.1339 1.0884 6.0402 4.8478 3.7956 2.4702 1.8512
Maximum atom distance is 7.0357Å 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 120.942 O2 C1 C3 124.404
C3 C4 C5 124.462 C4 C5 C6 123.488
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.030 O2 C1 H7 121.657
C3 C1 H7 113.939 C3 C4 H9 119.212
C4 C3 H8 122.028 C4 C5 H10 116.513
C5 C4 H9 116.327 C5 C6 H11 121.754
C5 C6 H12 121.946 C6 C5 H10 119.999
H11 C6 H12 116.300

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