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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

CID/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1491 -1.5674 0.0000   -0.9595 -1.6901 0.0000
O2 -1.1361 -2.8043 0.0000   -2.0933 -2.1847 0.0000
C3 0.0657 -0.7386 0.0000   -0.7007 -0.2425 0.0000
C4 0.0000 0.6064 0.0000   0.5532 0.2483 0.0000
C5 1.1657 1.4970 0.0000   0.8885 1.6765 0.0000
C6 1.0751 2.8361 0.0000   2.1473 2.1421 0.0000
H7 -2.1068 -1.0262 0.0000   -0.0737 -2.3423 0.0000
H8 1.0148 -1.2655 0.0000   -1.5701 0.4077 0.0000
H9 -0.9771 1.0896 0.0000   1.3942 -0.4453 0.0000
H10 2.1428 1.0207 0.0000   0.0539 2.3729 0.0000
H11 0.1169 3.3459 0.0000   3.0047 1.4765 0.0000
H12 1.9535 3.4689 0.0000   2.3650 3.2025 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2370 1.4706 2.4587 3.8404 4.9333 1.1001 2.1848 2.6626 4.1875 5.0737 5.9152
O2 1.2370 2.3899 3.5949 4.8785 6.0584 2.0258 2.6446 3.8972 5.0381 6.2765 6.9928
C3 1.4706 2.3899 1.3465 2.4916 3.7144 2.1914 1.0856 2.1047 2.7221 4.0848 4.6116
C4 2.4587 3.5949 1.3465 1.4670 2.4754 2.6653 2.1293 1.0901 2.1825 2.7420 3.4656
C5 3.8404 4.8785 2.4916 1.4670 1.3421 4.1323 2.7667 2.1812 1.0870 2.1257 2.1234
C6 4.9333 6.0584 3.7144 2.4754 1.3421 5.0042 4.1021 2.6947 2.1061 1.0854 1.0826
H7 1.1001 2.0258 2.1914 2.6653 4.1323 5.0042 3.1308 2.3986 4.7169 4.9051 6.0574
H8 2.1848 2.6446 1.0856 2.1293 2.7667 4.1021 3.1308 3.0845 2.5494 4.6980 4.8266
H9 2.6626 3.8972 2.1047 1.0901 2.1812 2.6947 2.3986 3.0845 3.1207 2.5075 3.7748
H10 4.1875 5.0381 2.7221 2.1825 1.0870 2.1061 4.7169 2.5494 3.1207 3.0840 2.4555
H11 5.0737 6.2765 4.0848 2.7420 2.1257 1.0854 4.9051 4.6980 2.5075 3.0840 1.8407
H12 5.9152 6.9928 4.6116 3.4656 2.1234 1.0826 6.0574 4.8266 3.7748 2.4555 1.8407
Maximum atom distance is 6.9928Å 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 121.510 O2 C1 C3 123.705
C3 C4 C5 124.586 C4 C5 C6 123.510
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.653 O2 C1 H7 120.069
C3 C1 H7 116.226 C3 C4 H9 119.114
C4 C3 H8 121.836 C4 C5 H10 116.632
C5 C4 H9 116.301 C5 C6 H11 121.886
C5 C6 H12 121.899 C6 C5 H10 119.859
H11 C6 H12 116.216

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