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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

QCISD/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1241 -1.5814 0.0000   -0.9874 -1.6701 0.0000
O2 -1.1111 -2.8066 0.0000   -2.1120 -2.1566 0.0000
C3 0.0885 -0.7444 0.0000   -0.7160 -0.2219 0.0000
C4 0.0000 0.6032 0.0000   0.5510 0.2453 0.0000
C5 1.1487 1.5078 0.0000   0.9102 1.6627 0.0000
C6 1.0258 2.8484 0.0000   2.1848 2.0957 0.0000
H7 -2.0826 -1.0309 0.0000   -0.0946 -2.3218 0.0000
H8 1.0425 -1.2597 0.0000   -1.5748 0.4400 0.0000
H9 -0.9848 1.0658 0.0000   1.3742 -0.4662 0.0000
H10 2.1343 1.0535 0.0000   0.0943 2.3782 0.0000
H11 0.0537 3.3270 0.0000   3.0175 1.4023 0.0000
H12 1.8922 3.4956 0.0000   2.4238 3.1504 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2253 1.4734 2.4568 3.8352 4.9239 1.1053 2.1904 2.6508 4.1904 5.0477 5.9054
O2 1.2253 2.3857 3.5863 4.8704 6.0453 2.0241 2.6516 3.8744 5.0431 6.2432 6.9813
C3 1.4734 2.3857 1.3505 2.4893 3.7130 2.1899 1.0843 2.1044 2.7235 4.0715 4.6077
C4 2.4568 3.5863 1.3505 1.4621 2.4684 2.6471 2.1347 1.0881 2.1812 2.7243 3.4564
C5 3.8352 4.8704 2.4893 1.4621 1.3461 4.1093 2.7696 2.1788 1.0853 2.1233 2.1223
C6 4.9239 6.0453 3.7130 2.4684 1.3461 4.9710 4.1081 2.6871 2.1095 1.0836 1.0815
H7 1.1053 2.0241 2.1899 2.6471 4.1093 4.9710 3.1335 2.3666 4.7039 4.8533 6.0240
H8 2.1904 2.6516 1.0843 2.1347 2.7696 4.1081 3.1335 3.0851 2.5579 4.6921 4.8306
H9 2.6508 3.8744 2.1044 1.0881 2.1788 2.6871 2.3666 3.0851 3.1191 2.4883 3.7658
H10 4.1904 5.0431 2.7235 2.1812 1.0853 2.1095 4.7039 2.5579 3.1191 3.0818 2.4541
H11 5.0477 6.2432 4.0715 2.7243 2.1233 1.0836 4.8533 4.6921 2.4883 3.0818 1.8462
H12 5.9054 6.9813 4.6077 3.4564 2.1223 1.0815 6.0240 4.8306 3.7658 2.4541 1.8462
Maximum atom distance is 6.9813Å 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 120.858 O2 C1 C3 124.007
C3 C4 C5 124.465 C4 C5 C6 122.985
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.010 O2 C1 H7 120.478
C3 C1 H7 115.515 C3 C4 H9 118.917
C4 C3 H8 122.132 C4 C5 H10 117.029
C5 C4 H9 116.618 C5 C6 H11 121.450
C5 C6 H12 121.528 C6 C5 H10 119.986
H11 C6 H12 117.022

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