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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

MP2/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1041 -1.5827 0.0000   -1.0085 -1.6453 0.0000
O2 -1.0885 -2.8106 0.0000   -2.1400 -2.1226 0.0000
C3 0.0977 -0.7444 0.0000   -0.7213 -0.2084 0.0000
C4 0.0000 0.6030 0.0000   0.5526 0.2414 0.0000
C5 1.1312 1.5112 0.0000   0.9321 1.6415 0.0000
C6 0.9941 2.8491 0.0000   2.2130 2.0514 0.0000
H7 -2.0606 -1.0246 0.0000   -0.1142 -2.2985 0.0000
H8 1.0569 -1.2484 0.0000   -1.5671 0.4689 0.0000
H9 -0.9907 1.0524 0.0000   1.3610 -0.4866 0.0000
H10 2.1221 1.0703 0.0000   0.1314 2.3731 0.0000
H11 0.0158 3.3117 0.0000   3.0286 1.3401 0.0000
H12 1.8512 3.5065 0.0000   2.4723 3.1000 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2280 1.4653 2.4488 3.8170 4.9035 1.1075 2.1867 2.6376 4.1769 5.0210 5.8851
O2 1.2280 2.3825 3.5830 4.8586 6.0308 2.0334 2.6540 3.8643 5.0368 6.2212 6.9677
C3 1.4653 2.3825 1.3509 2.4811 3.7036 2.1764 1.0836 2.1008 2.7187 4.0570 4.5983
C4 2.4488 3.5830 1.3509 1.4507 2.4563 2.6259 2.1319 1.0879 2.1729 2.7088 3.4434
C5 3.8170 4.8586 2.4811 1.4507 1.3449 4.0766 2.7606 2.1709 1.0845 2.1180 2.1212
C6 4.9035 6.0308 3.7036 2.4563 1.3449 4.9333 4.0980 2.6772 2.1063 1.0822 1.0801
H7 1.1075 2.0334 2.1764 2.6259 4.0766 4.9333 3.1256 2.3365 4.6780 4.8079 5.9861
H8 2.1867 2.6540 1.0836 2.1319 2.7606 4.0980 3.1256 3.0801 2.5516 4.6775 4.8208
H9 2.6376 3.8643 2.1008 1.0879 2.1709 2.6772 2.3365 3.0801 3.1128 2.4733 3.7548
H10 4.1769 5.0368 2.7187 2.1729 1.0845 2.1063 4.6780 2.5516 3.1128 3.0758 2.4512
H11 5.0210 6.2212 4.0570 2.7088 2.1180 1.0822 4.8079 4.6775 2.4733 3.0758 1.8457
H12 5.8851 6.9677 4.5983 3.4434 2.1212 1.0801 5.9861 4.8208 3.7548 2.4512 1.8457
Maximum atom distance is 6.9677Å 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 120.753 O2 C1 C3 124.174
C3 C4 C5 124.613 C4 C5 C6 122.908
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.382 O2 C1 H7 120.987
C3 C1 H7 114.839 C3 C4 H9 118.549
C4 C3 H8 121.865 C4 C5 H10 117.250
C5 C4 H9 116.839 C5 C6 H11 121.158
C5 C6 H12 121.636 C6 C5 H10 119.842
H11 C6 H12 117.205

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