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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

B2PLYP=FULLultrafine/cc-pVTZ


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
C1 -1.0920 -1.5842 0.0000
O2 -1.0769 -2.7974 0.0000
C3 0.0999 -0.7413 0.0000
C4 0.0000 0.5980 0.0000
C5 1.1196 1.5107 0.0000
C6 0.9806 2.8398 0.0000
H7 -2.0491 -1.0290 0.0000
H8 1.0581 -1.2418 0.0000
H9 -0.9900 1.0411 0.0000
H10 2.1093 1.0740 0.0000
H11 0.0027 3.2994 0.0000
H12 1.8353 3.4973 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2132 1.4599 2.4402 3.8039 4.8855 1.1065 2.1772 2.6273 4.1611 5.0048 5.8644
O2 1.2132 2.3691 3.5621 4.8357 6.0009 2.0180 2.6416 3.8395 5.0139 6.1916 6.9357
C3 1.4599 2.3691 1.3430 2.4720 3.6878 2.1682 1.0810 2.0892 2.7079 4.0418 4.5801
C4 2.4402 3.5621 1.3430 1.4444 2.4469 2.6165 2.1224 1.0846 2.1623 2.7013 3.4313
C5 3.8039 4.8357 2.4720 1.4444 1.3364 4.0609 2.7532 2.1613 1.0818 2.1088 2.1116
C6 4.8855 6.0009 3.6878 2.4469 1.3364 4.9140 4.0824 2.6681 2.0957 1.0805 1.0783
H7 1.1065 2.0180 2.1682 2.6165 4.0609 4.9140 3.1145 2.3254 4.6600 4.7901 5.9646
H8 2.1772 2.6416 1.0810 2.1224 2.7532 4.0824 3.1145 3.0670 2.5432 4.6622 4.8025
H9 2.6273 3.8395 2.0892 1.0846 2.1613 2.6681 2.3254 3.0670 3.0995 2.4668 3.7437
H10 4.1611 5.0139 2.7079 2.1623 1.0818 2.0957 4.6600 2.5432 3.0995 3.0643 2.4388
H11 5.0048 6.1916 4.0418 2.7013 2.1088 1.0805 4.7901 4.6622 2.4668 3.0643 1.8432
H12 5.8644 6.9357 4.5801 3.4313 2.1116 1.0783 5.9646 4.8025 3.7437 2.4388 1.8432
Maximum atom distance is 6.9357Å 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 121.000 O2 C1 C3 124.555
C3 C4 C5 124.917 C4 C5 C6 123.216
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.148 O2 C1 H7 120.829
C3 C1 H7 114.616 C3 C4 H9 118.378
C4 C3 H8 121.852 C4 C5 H10 117.006
C5 C4 H9 116.705 C5 C6 H11 121.141
C5 C6 H12 121.605 C6 C5 H10 119.777
H11 C6 H12 117.254

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