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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

B3LYP/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1071 -1.5882 0.0000   -1.0151 -1.6485 0.0000
O2 -1.0929 -2.8092 0.0000   -2.1406 -2.1222 0.0000
C3 0.0913 -0.7457 0.0000   -0.7203 -0.2136 0.0000
C4 0.0000 0.6038 0.0000   0.5537 0.2407 0.0000
C5 1.1312 1.5129 0.0000   0.9365 1.6406 0.0000
C6 1.0061 2.8520 0.0000   2.2144 2.0598 0.0000
H7 -2.0731 -1.0364 0.0000   -0.1239 -2.3144 0.0000
H8 1.0518 -1.2568 0.0000   -1.5719 0.4635 0.0000
H9 -0.9922 1.0586 0.0000   1.3664 -0.4879 0.0000
H10 2.1235 1.0644 0.0000   0.1295 2.3717 0.0000
H11 0.0300 3.3309 0.0000   3.0428 1.3555 0.0000
H12 1.8734 3.5041 0.0000   2.4667 3.1151 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2211 1.4649 2.4557 3.8245 4.9174 1.1126 2.1841 2.6493 4.1800 5.0488 5.9004
O2 1.2211 2.3791 3.5837 4.8608 6.0378 2.0258 2.6476 3.8691 5.0348 6.2420 6.9754
C3 1.4649 2.3791 1.3526 2.4865 3.7122 2.1839 1.0880 2.1047 2.7214 4.0771 4.6083
C4 2.4557 3.5837 1.3526 1.4512 2.4630 2.6435 2.1373 1.0915 2.1728 2.7273 3.4527
C5 3.8245 4.8608 2.4865 1.4512 1.3449 4.0947 2.7708 2.1714 1.0890 2.1255 2.1250
C6 4.9174 6.0378 3.7122 2.4630 1.3449 4.9599 4.1090 2.6850 2.1081 1.0873 1.0851
H7 1.1126 2.0258 2.1839 2.6435 4.0947 4.9599 3.1327 2.3574 4.6930 4.8473 6.0159
H8 2.1841 2.6476 1.0880 2.1373 2.7708 4.1090 3.1327 3.0885 2.5566 4.7001 4.8312
H9 2.6493 3.8691 2.1047 1.0915 2.1714 2.6850 2.3574 3.0885 3.1157 2.4916 3.7672
H10 4.1800 5.0348 2.7214 2.1728 1.0890 2.1081 4.6930 2.5566 3.1157 3.0854 2.4525
H11 5.0488 6.2420 4.0771 2.7273 2.1255 1.0873 4.8473 4.7001 2.4916 3.0854 1.8515
H12 5.9004 6.9754 4.6083 3.4527 2.1250 1.0851 6.0159 4.8312 3.7672 2.4525 1.8515
Maximum atom distance is 6.9754Å 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 121.235 O2 C1 C3 124.440
C3 C4 C5 124.916 C4 C5 C6 123.453
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.877 O2 C1 H7 120.401
C3 C1 H7 115.159 C3 C4 H9 118.498
C4 C3 H8 121.888 C4 C5 H10 116.887
C5 C4 H9 116.586 C5 C6 H11 121.472
C5 C6 H12 121.606 C6 C5 H10 119.660
H11 C6 H12 116.922

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