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

B3PW91/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0994 -1.5878 0.0000   -1.0223 -1.6384 0.0000
O2 -1.0853 -2.8062 0.0000   -2.1465 -2.1083 0.0000
C3 0.0967 -0.7462 0.0000   -0.7235 -0.2068 0.0000
C4 0.0000 0.6016 0.0000   0.5523 0.2383 0.0000
C5 1.1253 1.5132 0.0000   0.9436 1.6328 0.0000
C6 0.9928 2.8502 0.0000   2.2236 2.0408 0.0000
H7 -2.0652 -1.0342 0.0000   -0.1314 -2.3059 0.0000
H8 1.0590 -1.2543 0.0000   -1.5713 0.4754 0.0000
H9 -0.9949 1.0516 0.0000   1.3597 -0.4969 0.0000
H10 2.1202 1.0698 0.0000   0.1423 2.3705 0.0000
H11 0.0135 3.3232 0.0000   3.0459 1.3290 0.0000
H12 1.8569 3.5072 0.0000   2.4845 3.0944 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2185 1.4624 2.4498 3.8165 4.9064 1.1132 2.1840 2.6414 4.1747 5.0355 5.8905
O2 1.2185 2.3750 3.5764 4.8522 6.0260 2.0248 2.6469 3.8588 5.0298 6.2271 6.9652
C3 1.4624 2.3750 1.3513 2.4826 3.7064 2.1810 1.0882 2.1033 2.7189 4.0703 4.6032
C4 2.4498 3.5764 1.3513 1.4483 2.4581 2.6345 2.1368 1.0920 2.1713 2.7217 3.4483
C5 3.8165 4.8522 2.4826 1.4483 1.3435 4.0827 2.7684 2.1699 1.0892 2.1241 2.1239
C6 4.9064 6.0260 3.7064 2.4581 1.3435 4.9437 4.1051 2.6807 2.1073 1.0876 1.0854
H7 1.1132 2.0248 2.1810 2.6345 4.0827 4.9437 3.1319 2.3443 4.6844 4.8278 6.0005
H8 2.1840 2.6469 1.0882 2.1368 2.7684 4.1051 3.1319 3.0880 2.5550 4.6954 4.8279
H9 2.6414 3.8588 2.1033 1.0920 2.1699 2.6807 2.3443 3.0880 3.1152 2.4854 3.7633
H10 4.1747 5.0298 2.7189 2.1713 1.0892 2.1073 4.6844 2.5550 3.1152 3.0847 2.4515
H11 5.0355 6.2271 4.0703 2.7217 2.1241 1.0876 4.8278 4.6954 2.4854 3.0847 1.8525
H12 5.8905 6.9652 4.6032 3.4483 2.1239 1.0854 6.0005 4.8279 3.7633 2.4515 1.8525
Maximum atom distance is 6.9652Å 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 121.024 O2 C1 C3 124.469
C3 C4 C5 124.908 C4 C5 C6 123.354
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.037 O2 C1 H7 120.478
C3 C1 H7 115.053 C3 C4 H9 118.442
C4 C3 H8 121.939 C4 C5 H10 116.964
C5 C4 H9 116.650 C5 C6 H11 121.437
C5 C6 H12 121.589 C6 C5 H10 119.681
H11 C6 H12 116.973

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