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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

MP2=FULL/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0788 -1.5820 0.0000   -1.0178 -1.6219 0.0000
O2 -1.0642 -2.7969 0.0000   -2.1370 -2.0949 0.0000
C3 0.1102 -0.7415 0.0000   -0.7236 -0.1958 0.0000
C4 0.0000 0.5955 0.0000   0.5457 0.2384 0.0000
C5 1.1110 1.5115 0.0000   0.9403 1.6231 0.0000
C6 0.9560 2.8393 0.0000   2.2191 2.0127 0.0000
H7 -2.0307 -1.0269 0.0000   -0.1281 -2.2720 0.0000
H8 1.0698 -1.2316 0.0000   -1.5569 0.4872 0.0000
H9 -0.9918 1.0270 0.0000   1.3382 -0.4977 0.0000
H10 2.1024 1.0875 0.0000   0.1549 2.3619 0.0000
H11 -0.0284 3.2786 0.0000   3.0158 1.2865 0.0000
H12 1.8018 3.5041 0.0000   2.4898 3.0539 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2150 1.4561 2.4301 3.7901 4.8671 1.1019 2.1770 2.6105 4.1529 4.9729 5.8452
O2 1.2150 2.3673 3.5554 4.8263 5.9873 2.0167 2.6465 3.8246 5.0116 6.1632 6.9222
C3 1.4561 2.3673 1.3415 2.4652 3.6793 2.1599 1.0775 2.0837 2.7044 4.0225 4.5701
C4 2.4301 3.5554 1.3415 1.4399 2.4390 2.5992 2.1172 1.0816 2.1592 2.6833 3.4215
C5 3.7901 4.8263 2.4652 1.4399 1.3368 4.0390 2.7434 2.1578 1.0783 2.1026 2.1090
C6 4.8671 5.9873 3.6793 2.4390 1.3368 4.8855 4.0725 2.6605 2.0936 1.0780 1.0758
H7 1.1019 2.0167 2.1599 2.5992 4.0390 4.8855 3.1072 2.3017 4.6425 4.7483 5.9344
H8 2.1770 2.6465 1.0775 2.1172 2.7434 4.0725 3.1072 3.0580 2.5386 4.6420 4.7920
H9 2.6105 3.8246 2.0837 1.0816 2.1578 2.6605 2.3017 3.0580 3.0948 2.4491 3.7336
H10 4.1529 5.0116 2.7044 2.1592 1.0783 2.0936 4.6425 2.5386 3.0948 3.0564 2.4353
H11 4.9729 6.1632 4.0225 2.6833 2.1026 1.0780 4.7483 4.6420 2.4491 3.0564 1.8440
H12 5.8452 6.9222 4.5701 3.4215 2.1090 1.0758 5.9344 4.7920 3.7336 2.4353 1.8440
Maximum atom distance is 6.9222Å 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 120.545 O2 C1 C3 124.567
C3 C4 C5 124.794 C4 C5 C6 122.851
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.682 O2 C1 H7 120.941
C3 C1 H7 114.491 C3 C4 H9 118.228
C4 C3 H8 121.773 C4 C5 H10 117.338
C5 C4 H9 116.978 C5 C6 H11 120.705
C5 C6 H12 121.513 C6 C5 H10 119.811
H11 C6 H12 117.782

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