return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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=FULL/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0959 -1.5884 0.0000   -1.0196 -1.6384 0.0000
O2 -1.0943 -2.8306 0.0000   -2.1594 -2.1323 0.0000
C3 0.1056 -0.7427 0.0000   -0.7232 -0.1993 0.0000
C4 0.0000 0.6010 0.0000   0.5511 0.2396 0.0000
C5 1.1272 1.5233 0.0000   0.9474 1.6412 0.0000
C6 0.9875 2.8589 0.0000   2.2280 2.0456 0.0000
H7 -2.0367 -1.0035 0.0000   -0.1081 -2.2680 0.0000
H8 1.0679 -1.2428 0.0000   -1.5655 0.4837 0.0000
H9 -0.9940 1.0484 0.0000   1.3579 -0.4935 0.0000
H10 2.1197 1.0814 0.0000   0.1464 2.3751 0.0000
H11 0.0082 3.3262 0.0000   3.0470 1.3339 0.0000
H12 1.8428 3.5226 0.0000   2.4955 3.0946 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2423 1.4692 2.4483 3.8242 4.9111 1.1078 2.1912 2.6387 4.1794 5.0370 5.8955
O2 1.2423 2.4082 3.6018 4.8879 6.0584 2.0558 2.6826 3.8803 5.0630 6.2547 6.9992
C3 1.4692 2.4082 1.3478 2.4856 3.7080 2.1581 1.0845 2.1017 2.7173 4.0700 4.6054
C4 2.4483 3.6018 1.3478 1.4565 2.4645 2.5928 2.1307 1.0901 2.1735 2.7252 3.4542
C5 3.8242 4.8879 2.4856 1.4565 1.3430 4.0491 2.7667 2.1738 1.0864 2.1220 2.1235
C6 4.9111 6.0584 3.7080 2.4645 1.3430 4.9055 4.1025 2.6841 2.1075 1.0850 1.0826
H7 1.1078 2.0558 2.1581 2.5928 4.0491 4.9055 3.1138 2.3017 4.6500 4.7883 5.9612
H8 2.1912 2.6826 1.0845 2.1307 2.7667 4.1025 3.1138 3.0824 2.5510 4.6902 4.8279
H9 2.6387 3.8803 2.1017 1.0901 2.1738 2.6841 2.3017 3.0824 3.1139 2.4885 3.7641
H10 4.1794 5.0630 2.7173 2.1735 1.0864 2.1075 4.6500 2.5510 3.1139 3.0818 2.4568
H11 5.0370 6.2547 4.0700 2.7252 2.1220 1.0850 4.7883 4.6902 2.4885 3.0818 1.8450
H12 5.8955 6.9992 4.6054 3.4542 2.1235 1.0826 5.9612 4.8279 3.7641 2.4568 1.8450
Maximum atom distance is 6.9992Å 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 120.646 O2 C1 C3 125.068
C3 C4 C5 124.796 C4 C5 C6 123.316
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.402 O2 C1 H7 121.936
C3 C1 H7 112.996 C3 C4 H9 118.729
C4 C3 H8 121.952 C4 C5 H10 116.709
C5 C4 H9 116.474 C5 C6 H11 121.482
C5 C6 H12 121.834 C6 C5 H10 119.975
H11 C6 H12 116.684

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