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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/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1064 -1.5780 0.0000   -1.0049 -1.6445 0.0000
O2 -1.0931 -2.8096 0.0000   -2.1393 -2.1241 0.0000
C3 0.0955 -0.7452 0.0000   -0.7214 -0.2100 0.0000
C4 0.0000 0.6042 0.0000   0.5540 0.2413 0.0000
C5 1.1338 1.5079 0.0000   0.9297 1.6416 0.0000
C6 1.0001 2.8481 0.0000   2.2117 2.0543 0.0000
H7 -2.0650 -1.0287 0.0000   -0.1185 -2.3040 0.0000
H8 1.0535 -1.2514 0.0000   -1.5680 0.4661 0.0000
H9 -0.9892 1.0559 0.0000   1.3631 -0.4853 0.0000
H10 2.1235 1.0653 0.0000   0.1287 2.3723 0.0000
H11 0.0236 3.3137 0.0000   3.0286 1.3449 0.0000
H12 1.8608 3.5001 0.0000   2.4658 3.1037 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2316 1.4622 2.4467 3.8133 4.9018 1.1049 2.1845 2.6365 4.1737 5.0205 5.8814
O2 1.2316 2.3821 3.5845 4.8579 6.0325 2.0288 2.6525 3.8668 5.0360 6.2242 6.9669
C3 1.4622 2.3821 1.3528 2.4808 3.7054 2.1791 1.0835 2.1025 2.7186 4.0596 4.5977
C4 2.4467 3.5845 1.3528 1.4498 2.4567 2.6327 2.1338 1.0874 2.1730 2.7095 3.4422
C5 3.8133 4.8579 2.4808 1.4498 1.3468 4.0825 2.7605 2.1706 1.0842 2.1198 2.1207
C6 4.9018 6.0325 3.7054 2.4567 1.3468 4.9421 4.0998 2.6776 2.1072 1.0819 1.0797
H7 1.1049 2.0288 2.1791 2.6327 4.0825 4.9421 3.1265 2.3458 4.6828 4.8186 5.9935
H8 2.1845 2.6525 1.0835 2.1338 2.7605 4.0998 3.1265 3.0816 2.5519 4.6798 4.8196
H9 2.6365 3.8668 2.1025 1.0874 2.1706 2.6776 2.3458 3.0816 3.1127 2.4745 3.7546
H10 4.1737 5.0360 2.7186 2.1730 1.0842 2.1072 4.6828 2.5519 3.1127 3.0765 2.4489
H11 5.0205 6.2242 4.0596 2.7095 2.1198 1.0819 4.8186 4.6798 2.4745 3.0765 1.8467
H12 5.8814 6.9669 4.5977 3.4422 2.1207 1.0797 5.9935 4.8196 3.7546 2.4489 1.8467
Maximum atom distance is 6.9669Å 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 120.669 O2 C1 C3 124.099
C3 C4 C5 124.509 C4 C5 C6 122.863
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.433 O2 C1 H7 120.431
C3 C1 H7 115.470 C3 C4 H9 118.589
C4 C3 H8 121.898 C4 C5 H10 117.350
C5 C4 H9 116.903 C5 C6 H11 121.183
C5 C6 H12 121.453 C6 C5 H10 119.786
H11 C6 H12 117.364

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