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

MP3=FULL/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1218 -1.5770 0.0000   -0.9823 -1.6675 0.0000
O2 -1.1086 -2.7932 0.0000   -2.0980 -2.1515 0.0000
C3 0.0887 -0.7430 0.0000   -0.7145 -0.2221 0.0000
C4 0.0000 0.6002 0.0000   0.5480 0.2448 0.0000
C5 1.1463 1.5021 0.0000   0.9038 1.6593 0.0000
C6 1.0232 2.8381 0.0000   2.1738 2.0920 0.0000
H7 -2.0773 -1.0286 0.0000   -0.0917 -2.3162 0.0000
H8 1.0399 -1.2573 0.0000   -1.5721 0.4366 0.0000
H9 -0.9821 1.0617 0.0000   1.3699 -0.4636 0.0000
H10 2.1292 1.0488 0.0000   0.0891 2.3718 0.0000
H11 0.0532 3.3144 0.0000   3.0044 1.4006 0.0000
H12 1.8868 3.4841 0.0000   2.4114 3.1439 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2162 1.4700 2.4492 3.8243 4.9086 1.1018 2.1852 2.6424 4.1790 5.0306 5.8878
O2 1.2162 2.3742 3.5699 4.8512 6.0213 2.0131 2.6410 3.8570 5.0244 6.2171 6.9553
C3 1.4700 2.3742 1.3461 2.4817 3.7010 2.1847 1.0813 2.0984 2.7156 4.0576 4.5937
C4 2.4492 3.5699 1.3461 1.4586 2.4607 2.6397 2.1287 1.0851 2.1760 2.7148 3.4463
C5 3.8243 4.8512 2.4817 1.4586 1.3416 4.0983 2.7614 2.1735 1.0824 2.1165 2.1158
C6 4.9086 6.0213 3.7010 2.4607 1.3416 4.9562 4.0954 2.6790 2.1035 1.0807 1.0784
H7 1.1018 2.0131 2.1847 2.6397 4.0983 4.9562 3.1256 2.3598 4.6915 4.8374 6.0065
H8 2.1852 2.6410 1.0813 2.1287 2.7614 4.0954 3.1256 3.0767 2.5504 4.6770 4.8164
H9 2.6424 3.8570 2.0984 1.0851 2.1735 2.6790 2.3598 3.0767 3.1113 2.4793 3.7548
H10 4.1790 5.0244 2.7156 2.1760 1.0824 2.1035 4.6915 2.5504 3.1113 3.0729 2.4473
H11 5.0306 6.2171 4.0576 2.7148 2.1165 1.0807 4.8374 4.6770 2.4793 3.0729 1.8414
H12 5.8878 6.9553 4.5937 3.4463 2.1158 1.0784 6.0065 4.8164 3.7548 2.4473 1.8414
Maximum atom distance is 6.9553Å 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 120.790 O2 C1 C3 123.946
C3 C4 C5 124.418 C4 C5 C6 122.933
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.035 O2 C1 H7 120.476
C3 C1 H7 115.577 C3 C4 H9 118.948
C4 C3 H8 122.175 C4 C5 H10 117.047
C5 C4 H9 116.634 C5 C6 H11 121.418
C5 C6 H12 121.539 C6 C5 H10 120.020
H11 C6 H12 117.043

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