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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

B3LYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0982 -1.5868 0.0000   -1.0160 -1.6406 0.0000
O2 -1.0815 -2.7974 0.0000   -2.1325 -2.1089 0.0000
C3 0.0938 -0.7406 0.0000   -0.7164 -0.2099 0.0000
C4 0.0000 0.5995 0.0000   0.5496 0.2395 0.0000
C5 1.1223 1.5106 0.0000   0.9366 1.6323 0.0000
C6 0.9930 2.8400 0.0000   2.2069 2.0448 0.0000
H7 -2.0603 -1.0321 0.0000   -0.1232 -2.3011 0.0000
H8 1.0524 -1.2466 0.0000   -1.5632 0.4668 0.0000
H9 -0.9904 1.0483 0.0000   1.3567 -0.4892 0.0000
H10 2.1125 1.0675 0.0000   0.1348 2.3631 0.0000
H11 0.0183 3.3119 0.0000   3.0289 1.3398 0.0000
H12 1.8535 3.4940 0.0000   2.4627 3.0949 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2108 1.4617 2.4465 3.8111 4.8958 1.1106 2.1773 2.6373 4.1658 5.0243 5.8759
O2 1.2108 2.3689 3.5649 4.8390 6.0070 2.0185 2.6379 3.8468 5.0139 6.2076 6.9423
C3 1.4617 2.3689 1.3433 2.4751 3.6918 2.1737 1.0839 2.0918 2.7101 4.0533 4.5857
C4 2.4465 3.5649 1.3433 1.4456 2.4507 2.6281 2.1249 1.0873 2.1637 2.7125 3.4371
C5 3.8111 4.8390 2.4751 1.4456 1.3356 4.0737 2.7581 2.1627 1.0848 2.1127 2.1138
C6 4.8958 6.0070 3.6918 2.4507 1.3356 4.9312 4.0870 2.6728 2.0964 1.0830 1.0808
H7 1.1106 2.0185 2.1737 2.6281 4.0737 4.9312 3.1201 2.3395 4.6713 4.8158 5.9836
H8 2.1773 2.6379 1.0839 2.1249 2.7581 4.0870 3.1201 3.0723 2.5454 4.6743 4.8078
H9 2.6373 3.8468 2.0918 1.0873 2.1627 2.6728 2.3395 3.0723 3.1030 2.4782 3.7509
H10 4.1658 5.0139 2.7101 2.1637 1.0848 2.0964 4.6713 2.5454 3.1030 3.0698 2.4403
H11 5.0243 6.2076 4.0533 2.7125 2.1127 1.0830 4.8158 4.6743 2.4782 3.0698 1.8442
H12 5.8759 6.9423 4.5857 3.4371 2.1138 1.0808 5.9836 4.8078 3.7509 2.4403 1.8442
Maximum atom distance is 6.9423Å 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 121.369 O2 C1 C3 124.581
C3 C4 C5 125.070 C4 C5 C6 123.516
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.804 O2 C1 H7 120.750
C3 C1 H7 114.669 C3 C4 H9 118.382
C4 C3 H8 121.827 C4 C5 H10 116.818
C5 C4 H9 116.548 C5 C6 H11 121.392
C5 C6 H12 121.679 C6 C5 H10 119.666
H11 C6 H12 116.929

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