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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

MP4/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1166 -1.5990 0.0000   -1.0097 -1.6686 0.0000
O2 -1.1154 -2.8559 0.0000   -2.1593 -2.1766 0.0000
C3 0.1037 -0.7465 0.0000   -0.7245 -0.2076 0.0000
C4 0.0000 0.6065 0.0000   0.5545 0.2457 0.0000
C5 1.1453 1.5338 0.0000   0.9384 1.6684 0.0000
C6 1.0120 2.8814 0.0000   2.2245 2.0923 0.0000
H7 -2.0627 -1.0079 0.0000   -0.0860 -2.2942 0.0000
H8 1.0715 -1.2523 0.0000   -1.5790 0.4724 0.0000
H9 -0.9992 1.0620 0.0000   1.3757 -0.4834 0.0000
H10 2.1420 1.0826 0.0000   0.1222 2.3969 0.0000
H11 0.0303 3.3598 0.0000   3.0596 1.3886 0.0000
H12 1.8749 3.5459 0.0000   2.4826 3.1505 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2568 1.4886 2.4721 3.8640 4.9603 1.1156 2.2154 2.6636 4.2202 5.0898 5.9515
O2 1.2568 2.4364 3.6376 4.9376 6.1190 2.0766 2.7118 3.9196 5.1110 6.3204 7.0658
C3 1.4886 2.4364 1.3569 2.5069 3.7398 2.1821 1.0921 2.1182 2.7387 4.1069 4.6435
C4 2.4721 3.6376 1.3569 1.4736 2.4898 2.6194 2.1455 1.0981 2.1943 2.7535 3.4865
C5 3.8640 4.9376 2.5069 1.4736 1.3542 4.0929 2.7871 2.1958 1.0940 2.1396 2.1404
C6 4.9603 6.1190 3.7398 2.4898 1.3542 4.9578 4.1341 2.7120 2.1243 1.0920 1.0892
H7 1.1156 2.0766 2.1821 2.6194 4.0929 4.9578 3.1437 2.3271 4.6957 4.8434 6.0202
H8 2.2154 2.7118 1.0921 2.1455 2.7871 4.1341 3.1437 3.1055 2.5686 4.7282 4.8650
H9 2.6636 3.9196 2.1182 1.0981 2.1958 2.7120 2.3271 3.1055 3.1413 2.5179 3.7988
H10 4.2202 5.1110 2.7387 2.1943 1.0940 2.1243 4.6957 2.5686 3.1413 3.1056 2.4778
H11 5.0898 6.3204 4.1069 2.7535 2.1396 1.0920 4.8434 4.7282 2.5179 3.1056 1.8539
H12 5.9515 7.0658 4.6435 3.4865 2.1404 1.0892 6.0202 4.8650 3.7988 2.4778 1.8539
Maximum atom distance is 7.0658Å 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 120.560 O2 C1 C3 124.889
C3 C4 C5 124.612 C4 C5 C6 123.341
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.463 O2 C1 H7 122.049
C3 C1 H7 113.062 C3 C4 H9 118.888
C4 C3 H8 121.976 C4 C5 H10 116.653
C5 C4 H9 116.501 C5 C6 H11 121.638
C5 C6 H12 121.949 C6 C5 H10 120.007
H11 C6 H12 116.413

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