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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

QCISD(T)=FULL/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1302 -1.5909 0.0000   -0.9940 -1.6793 0.0000
O2 -1.1241 -2.8199 0.0000   -2.1194 -2.1734 0.0000
C3 0.0905 -0.7531 0.0000   -0.7248 -0.2235 0.0000
C4 0.0000 0.6088 0.0000   0.5562 0.2475 0.0000
C5 1.1560 1.5121 0.0000   0.9115 1.6709 0.0000
C6 1.0357 2.8673 0.0000   2.1986 2.1119 0.0000
H7 -2.0960 -1.0240 0.0000   -0.0834 -2.3313 0.0000
H8 1.0571 -1.2726 0.0000   -1.5925 0.4484 0.0000
H9 -0.9979 1.0741 0.0000   1.3870 -0.4750 0.0000
H10 2.1521 1.0491 0.0000   0.0836 2.3927 0.0000
H11 0.0502 3.3489 0.0000   3.0392 1.4073 0.0000
H12 1.9154 3.5188 0.0000   2.4362 3.1805 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2291 1.4805 2.4731 3.8542 4.9564 1.1199 2.2104 2.6683 4.2122 5.0788 5.9485
O2 1.2291 2.3973 3.6083 4.8954 6.0835 2.0421 2.6743 3.8961 5.0698 6.2796 7.0298
C3 1.4805 2.3973 1.3649 2.5033 3.7417 2.2032 1.0974 2.1268 2.7382 4.1022 4.6454
C4 2.4731 3.6083 1.3649 1.4671 2.4846 2.6569 2.1581 1.1010 2.1967 2.7405 3.4838
C5 3.8542 4.8954 2.5033 1.4671 1.3606 4.1240 2.7865 2.1980 1.0984 2.1440 2.1456
C6 4.9564 6.0835 3.7417 2.4846 1.3606 4.9949 4.1400 2.7112 2.1336 1.0968 1.0948
H7 1.1199 2.0421 2.2032 2.6569 4.1240 4.9949 3.1629 2.3681 4.7270 4.8712 6.0604
H8 2.2104 2.6743 1.0974 2.1581 2.7865 4.1400 3.1629 3.1193 2.5670 4.7299 4.8677
H9 2.6683 3.8961 2.1268 1.1010 2.1980 2.7112 2.3681 3.1193 3.1501 2.5046 3.8032
H10 4.2122 5.0698 2.7382 2.1967 1.0984 2.1336 4.7270 2.5670 3.1501 3.1156 2.4810
H11 5.0788 6.2796 4.1022 2.7405 2.1440 1.0968 4.8712 4.7299 2.5046 3.1156 1.8729
H12 5.9485 7.0298 4.6454 3.4838 2.1456 1.0948 6.0604 4.8677 3.8032 2.4810 1.8729
Maximum atom distance is 7.0298Å 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 120.661 O2 C1 C3 124.178
C3 C4 C5 124.200 C4 C5 C6 122.926
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.280 O2 C1 H7 120.695
C3 C1 H7 115.127 C3 C4 H9 118.800
C4 C3 H8 122.060 C4 C5 H10 117.069
C5 C4 H9 117.000 C5 C6 H11 121.122
C5 C6 H12 121.445 C6 C5 H10 120.005
H11 C6 H12 117.433

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