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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

B97D3/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1045 -1.5931 0.0000   -1.0256 -1.6451 0.0000
O2 -1.0923 -2.8224 0.0000   -2.1591 -2.1206 0.0000
C3 0.0935 -0.7496 0.0000   -0.7254 -0.2110 0.0000
C4 0.0000 0.6092 0.0000   0.5594 0.2412 0.0000
C5 1.1295 1.5163 0.0000   0.9451 1.6376 0.0000
C6 1.0029 2.8638 0.0000   2.2325 2.0549 0.0000
H7 -2.0737 -1.0333 0.0000   -0.1276 -2.3133 0.0000
H8 1.0605 -1.2566 0.0000   -1.5738 0.4762 0.0000
H9 -0.9972 1.0629 0.0000   1.3709 -0.4948 0.0000
H10 2.1259 1.0670 0.0000   0.1379 2.3746 0.0000
H11 0.0215 3.3408 0.0000   3.0592 1.3427 0.0000
H12 1.8728 3.5188 0.0000   2.4896 3.1131 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2293 1.4651 2.4638 3.8288 4.9300 1.1193 2.1910 2.6582 4.1847 5.0608 5.9158
O2 1.2293 2.3879 3.6012 4.8745 6.0599 2.0406 2.6620 3.8864 5.0481 6.2630 7.0002
C3 1.4651 2.3879 1.3620 2.4916 3.7261 2.1856 1.0919 2.1154 2.7260 4.0911 4.6245
C4 2.4638 3.6012 1.3620 1.4487 2.4676 2.6453 2.1461 1.0956 2.1746 2.7317 3.4603
C5 3.8288 4.8745 2.4916 1.4487 1.3534 4.0940 2.7738 2.1745 1.0930 2.1346 2.1360
C6 4.9300 6.0599 3.7261 2.4676 1.3534 4.9651 4.1208 2.6914 2.1189 1.0912 1.0889
H7 1.1193 2.0406 2.1856 2.6453 4.0940 4.9651 3.1422 2.3564 4.6955 4.8500 6.0246
H8 2.1910 2.6620 1.0919 2.1461 2.7738 4.1208 3.1422 3.1007 2.5562 4.7134 4.8440
H9 2.6582 3.8864 2.1154 1.0956 2.1745 2.6914 2.3564 3.1007 3.1231 2.4953 3.7774
H10 4.1847 5.0481 2.7260 2.1746 1.0930 2.1189 4.6955 2.5562 3.1231 3.0982 2.4649
H11 5.0608 6.2630 4.0911 2.7317 2.1346 1.0912 4.8500 4.7134 2.4953 3.0982 1.8598
H12 5.9158 7.0002 4.6245 3.4603 2.1360 1.0889 6.0246 4.8440 3.7774 2.4649 1.8598
Maximum atom distance is 7.0002Å 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 121.216 O2 C1 C3 124.582
C3 C4 C5 124.834 C4 C5 C6 123.402
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.185 O2 C1 H7 120.582
C3 C1 H7 114.835 C3 C4 H9 118.400
C4 C3 H8 121.599 C4 C5 H10 116.958
C5 C4 H9 116.765 C5 C6 H11 121.290
C5 C6 H12 121.613 C6 C5 H10 119.640
H11 C6 H12 117.096

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