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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/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1188 -1.5817 0.0000   -0.9881 -1.6665 0.0000
O2 -1.1065 -2.7952 0.0000   -2.1012 -2.1499 0.0000
C3 0.0918 -0.7407 0.0000   -0.7138 -0.2182 0.0000
C4 0.0000 0.5991 0.0000   0.5470 0.2443 0.0000
C5 1.1444 1.5057 0.0000   0.9083 1.6589 0.0000
C6 1.0178 2.8386 0.0000   2.1770 2.0867 0.0000
H7 -2.0759 -1.0248 0.0000   -0.0894 -2.3134 0.0000
H8 1.0472 -1.2546 0.0000   -1.5725 0.4447 0.0000
H9 -0.9864 1.0595 0.0000   1.3696 -0.4688 0.0000
H10 2.1310 1.0526 0.0000   0.0922 2.3750 0.0000
H11 0.0429 3.3130 0.0000   3.0077 1.3899 0.0000
H12 1.8819 3.4897 0.0000   2.4192 3.1412 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2136 1.4741 2.4510 3.8281 4.9095 1.1073 2.1906 2.6445 4.1834 5.0307 5.8926
O2 1.2136 2.3784 3.5701 4.8543 6.0209 2.0184 2.6479 3.8565 5.0286 6.2154 6.9591
C3 1.4741 2.3784 1.3430 2.4808 3.6971 2.1863 1.0848 2.0984 2.7156 4.0540 4.5935
C4 2.4510 3.5701 1.3430 1.4600 2.4599 2.6356 2.1290 1.0886 2.1788 2.7143 3.4492
C5 3.8281 4.8543 2.4808 1.4600 1.3389 4.0956 2.7620 2.1771 1.0857 2.1166 2.1166
C6 4.9095 6.0209 3.6971 2.4599 1.3389 4.9494 4.0933 2.6799 2.1046 1.0842 1.0820
H7 1.1073 2.0184 2.1863 2.6356 4.0956 4.9494 3.1315 2.3519 4.6919 4.8276 6.0038
H8 2.1906 2.6479 1.0848 2.1290 2.7620 4.0933 3.1315 3.0807 2.5491 4.6767 4.8171
H9 2.6445 3.8565 2.0984 1.0886 2.1771 2.6799 2.3519 3.0807 3.1175 2.4775 3.7594
H10 4.1834 5.0286 2.7156 2.1788 1.0857 2.1046 4.6919 2.5491 3.1175 3.0774 2.4498
H11 5.0307 6.2154 4.0540 2.7143 2.1166 1.0842 4.8276 4.6767 2.4775 3.0774 1.8475
H12 5.8926 6.9591 4.5935 3.4492 2.1166 1.0820 6.0038 4.8171 3.7594 2.4498 1.8475
Maximum atom distance is 6.9591Å 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 120.866 O2 C1 C3 124.201
C3 C4 C5 124.466 C4 C5 C6 122.957
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.939 O2 C1 H7 120.776
C3 C1 H7 115.023 C3 C4 H9 118.939
C4 C3 H8 122.195 C4 C5 H10 116.944
C5 C4 H9 116.595 C5 C6 H11 121.379
C5 C6 H12 121.566 C6 C5 H10 120.098
H11 C6 H12 117.055

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