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

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0840 -1.5988 0.0000   -1.0465 -1.6235 0.0000
O2 -1.0664 -2.8205 0.0000   -2.1776 -2.0858 0.0000
C3 0.1048 -0.7474 0.0000   -0.7287 -0.1963 0.0000
C4 0.0000 0.6033 0.0000   0.5551 0.2363 0.0000
C5 1.1117 1.5240 0.0000   0.9669 1.6197 0.0000
C6 0.9670 2.8623 0.0000   2.2550 2.0107 0.0000
H7 -2.0553 -1.0345 0.0000   -0.1470 -2.2963 0.0000
H8 1.0759 -1.2494 0.0000   -1.5710 0.5007 0.0000
H9 -1.0051 1.0436 0.0000   1.3538 -0.5161 0.0000
H10 2.1154 1.0882 0.0000   0.1728 2.3726 0.0000
H11 -0.0227 3.3238 0.0000   3.0672 1.2808 0.0000
H12 1.8265 3.5320 0.0000   2.5346 3.0638 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2219 1.4622 2.4544 3.8174 4.9100 1.1233 2.1880 2.6435 4.1780 5.0357 5.8988
O2 1.2219 2.3811 3.5861 4.8599 6.0357 2.0415 2.6567 3.8646 5.0400 6.2323 6.9803
C3 1.4622 2.3811 1.3547 2.4845 3.7112 2.1790 1.0933 2.1069 2.7225 4.0731 4.6127
C4 2.4544 3.5861 1.3547 1.4434 2.4572 2.6281 2.1425 1.0973 2.1702 2.7206 3.4516
C5 3.8174 4.8599 2.4845 1.4434 1.3462 4.0713 2.7736 2.1706 1.0942 2.1275 2.1315
C6 4.9100 6.0357 3.7112 2.4572 1.3462 4.9315 4.1132 2.6827 2.1134 1.0920 1.0896
H7 1.1233 2.0415 2.1790 2.6281 4.0713 4.9315 3.1386 2.3284 4.6798 4.8090 5.9934
H8 2.1880 2.6567 1.0933 2.1425 2.7736 4.1132 3.1386 3.0965 2.5583 4.7033 4.8400
H9 2.6435 3.8646 2.1069 1.0973 2.1706 2.6827 2.3284 3.0965 3.1208 2.4828 3.7696
H10 4.1780 5.0400 2.7225 2.1702 1.0942 2.1134 4.6798 2.5583 3.1208 3.0934 2.4609
H11 5.0357 6.2323 4.0731 2.7206 2.1275 1.0920 4.8090 4.7033 2.4828 3.0934 1.8608
H12 5.8988 6.9803 4.6127 3.4516 2.1315 1.0896 5.9934 4.8400 3.7696 2.4609 1.8608
Maximum atom distance is 6.9803Å 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 121.177 O2 C1 C3 124.787
C3 C4 C5 125.195 C4 C5 C6 123.458
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.051 O2 C1 H7 120.979
C3 C1 H7 114.234 C3 C4 H9 118.088
C4 C3 H8 121.772 C4 C5 H10 116.901
C5 C4 H9 116.717 C5 C6 H11 121.170
C5 C6 H12 121.755 C6 C5 H10 119.641
H11 C6 H12 117.075

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