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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

B3PW91/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0950 -1.5916 0.0000   -1.0071 -1.6486 0.0000
O2 -1.0783 -2.8075 0.0000   -2.1242 -2.1290 0.0000
C3 0.0991 -0.7454 0.0000   -0.7210 -0.2133 0.0000
C4 0.0000 0.6005 0.0000   0.5484 0.2448 0.0000
C5 1.1212 1.5163 0.0000   0.9276 1.6418 0.0000
C6 0.9839 2.8510 0.0000   2.2024 2.0605 0.0000
H7 -2.0598 -1.0328 0.0000   -0.1036 -2.3019 0.0000
H8 1.0628 -1.2512 0.0000   -1.5758 0.4606 0.0000
H9 -0.9962 1.0485 0.0000   1.3635 -0.4824 0.0000
H10 2.1175 1.0754 0.0000   0.1189 2.3719 0.0000
H11 0.0029 3.3215 0.0000   3.0319 1.3564 0.0000
H12 1.8439 3.5141 0.0000   2.4574 3.1160 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2160 1.4635 2.4504 3.8171 4.9049 1.1149 2.1845 2.6419 4.1753 5.0342 5.8911
O2 1.2160 2.3746 3.5745 4.8510 6.0225 2.0280 2.6470 3.8568 5.0289 6.2236 6.9643
C3 1.4635 2.3746 1.3495 2.4818 3.7036 2.1779 1.0884 2.1018 2.7183 4.0680 4.6029
C4 2.4504 3.5745 1.3495 1.4476 2.4561 2.6288 2.1351 1.0923 2.1701 2.7209 3.4480
C5 3.8171 4.8510 2.4818 1.4476 1.3418 4.0763 2.7681 2.1684 1.0895 2.1235 2.1245
C6 4.9049 6.0225 3.7036 2.4561 1.3418 4.9343 4.1030 2.6776 2.1066 1.0880 1.0860
H7 1.1149 2.0280 2.1779 2.6288 4.0763 4.9343 3.1302 2.3373 4.6791 4.8181 5.9927
H8 2.1845 2.6470 1.0884 2.1351 2.7681 4.1030 3.1302 3.0868 2.5545 4.6939 4.8289
H9 2.6419 3.8568 2.1018 1.0923 2.1684 2.6776 2.3373 3.0868 3.1138 2.4829 3.7610
H10 4.1753 5.0289 2.7183 2.1701 1.0895 2.1066 4.6791 2.5545 3.1138 3.0849 2.4540
H11 5.0342 6.2236 4.0680 2.7209 2.1235 1.0880 4.8181 4.6939 2.4829 3.0849 1.8510
H12 5.8911 6.9643 4.6029 3.4480 2.1245 1.0860 5.9927 4.8289 3.7610 2.4540 1.8510
Maximum atom distance is 6.9643Å 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 121.114 O2 C1 C3 124.540
C3 C4 C5 125.029 C4 C5 C6 123.367
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.979 O2 C1 H7 120.865
C3 C1 H7 114.595 C3 C4 H9 118.422
C4 C3 H8 121.907 C4 C5 H10 116.890
C5 C4 H9 116.549 C5 C6 H11 121.497
C5 C6 H12 121.761 C6 C5 H10 119.743
H11 C6 H12 116.742

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