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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/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1253 -1.6014 0.0000   -1.0188 -1.6711 0.0000
O2 -1.1153 -2.8640 0.0000   -2.1804 -2.1661 0.0000
C3 0.0951 -0.7599 0.0000   -0.7347 -0.2162 0.0000
C4 0.0000 0.6181 0.0000   0.5667 0.2468 0.0000
C5 1.1549 1.5322 0.0000   0.9436 1.6706 0.0000
C6 1.0205 2.9002 0.0000   2.2515 2.0936 0.0000
H7 -2.0940 -1.0484 0.0000   -0.1251 -2.3385 0.0000
H8 1.0613 -1.2738 0.0000   -1.5916 0.4644 0.0000
H9 -0.9954 1.0819 0.0000   1.3894 -0.4806 0.0000
H10 2.1521 1.0782 0.0000   0.1292 2.4037 0.0000
H11 0.0349 3.3780 0.0000   3.0831 1.3808 0.0000
H12 1.8923 3.5609 0.0000   2.5091 3.1567 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2627 1.4824 2.4884 3.8754 4.9868 1.1154 2.2110 2.6864 4.2334 5.1127 5.9796
O2 1.2627 2.4274 3.6563 4.9477 6.1471 2.0626 2.6956 3.9477 5.1203 6.3471 7.0940
C3 1.4824 2.4274 1.3813 2.5252 3.7753 2.2080 1.0944 2.1404 2.7587 4.1384 4.6797
C4 2.4884 3.6563 1.3813 1.4729 2.4999 2.6762 2.1693 1.0982 2.2008 2.7601 3.4987
C5 3.8754 4.9477 2.5252 1.4729 1.3746 4.1491 2.8075 2.1970 1.0957 2.1591 2.1586
C6 4.9868 6.1471 3.7753 2.4999 1.3746 5.0291 4.1742 2.7148 2.1448 1.0953 1.0939
H7 1.1154 2.0626 2.2080 2.6762 4.1491 5.0291 3.1634 2.3969 4.7489 4.9117 6.0940
H8 2.2110 2.6956 1.0944 2.1693 2.8075 4.1742 3.1634 3.1272 2.5927 4.7637 4.9056
H9 2.6864 3.9477 2.1404 1.0982 2.1970 2.7148 2.3969 3.1272 3.1476 2.5167 3.8059
H10 4.2334 5.1203 2.7587 2.2008 1.0957 2.1448 4.7489 2.5927 3.1476 3.1260 2.4962
H11 5.1127 6.3471 4.1384 2.7601 2.1591 1.0953 4.9117 4.7637 2.5167 3.1260 1.8664
H12 5.9796 7.0940 4.6797 3.4987 2.1586 1.0939 6.0940 4.9056 3.8059 2.4962 1.8664
Maximum atom distance is 7.0940Å 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 120.637 O2 C1 C3 124.129
C3 C4 C5 124.412 C4 C5 C6 122.747
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.409 O2 C1 H7 120.175
C3 C1 H7 115.697 C3 C4 H9 118.930
C4 C3 H8 121.954 C4 C5 H10 117.165
C5 C4 H9 116.658 C5 C6 H11 121.476
C5 C6 H12 121.543 C6 C5 H10 120.088
H11 C6 H12 116.981

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