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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

B3LYPultrafine/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1024 -1.5859 0.0000   -1.0223 -1.6387 0.0000
O2 -1.0869 -2.7984 0.0000   -2.1425 -2.1028 0.0000
C3 0.0916 -0.7412 0.0000   -0.7172 -0.2083 0.0000
C4 0.0000 0.6006 0.0000   0.5519 0.2370 0.0000
C5 1.1257 1.5096 0.0000   0.9430 1.6300 0.0000
C6 1.0007 2.8408 0.0000   2.2155 2.0404 0.0000
H7 -2.0664 -1.0333 0.0000   -0.1342 -2.3064 0.0000
H8 1.0502 -1.2500 0.0000   -1.5629 0.4718 0.0000
H9 -0.9903 1.0530 0.0000   1.3583 -0.4945 0.0000
H10 2.1158 1.0630 0.0000   0.1420 2.3635 0.0000
H11 0.0273 3.3187 0.0000   3.0386 1.3345 0.0000
H12 1.8649 3.4921 0.0000   2.4730 3.0914 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2126 1.4626 2.4487 3.8139 4.9009 1.1112 2.1786 2.6413 4.1681 5.0330 5.8814
O2 1.2126 2.3709 3.5685 4.8429 6.0132 2.0187 2.6391 3.8526 5.0167 6.2177 6.9486
C3 1.4626 2.3709 1.3449 2.4769 3.6955 2.1777 1.0852 2.0951 2.7115 4.0603 4.5896
C4 2.4487 3.5685 1.3449 1.4468 2.4535 2.6343 2.1278 1.0888 2.1657 2.7182 3.4407
C5 3.8139 4.8429 2.4769 1.4468 1.3370 4.0811 2.7606 2.1647 1.0861 2.1164 2.1158
C6 4.9009 6.0132 3.6955 2.4535 1.3370 4.9412 4.0910 2.6759 2.0985 1.0844 1.0821
H7 1.1112 2.0187 2.1777 2.6343 4.0811 4.9412 3.1241 2.3475 4.6781 4.8294 5.9945
H8 2.1786 2.6391 1.0852 2.1278 2.7606 4.0910 3.1241 3.0769 2.5466 4.6817 4.8115
H9 2.6413 3.8526 2.0951 1.0888 2.1647 2.6759 2.3475 3.0769 3.1061 2.4837 3.7552
H10 4.1681 5.0167 2.7115 2.1657 1.0861 2.0985 4.6781 2.5466 3.1061 3.0740 2.4420
H11 5.0330 6.2177 4.0603 2.7182 2.1164 1.0844 4.8294 4.6817 2.4837 3.0740 1.8458
H12 5.8814 6.9486 4.5896 3.4407 2.1158 1.0821 5.9945 4.8115 3.7552 2.4420 1.8458
Maximum atom distance is 6.9486Å 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 121.373 O2 C1 C3 124.545
C3 C4 C5 125.015 C4 C5 C6 123.558
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.762 O2 C1 H7 120.557
C3 C1 H7 114.898 C3 C4 H9 118.458
C4 C3 H8 121.865 C4 C5 H10 116.803
C5 C4 H9 116.527 C5 C6 H11 121.511
C5 C6 H12 121.640 C6 C5 H10 119.639
H11 C6 H12 116.849

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