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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 -1.0943 -1.5911 0.0000   -1.0312 -1.6327 0.0000
O2 -1.0773 -2.8071 0.0000   -2.1555 -2.0962 0.0000
C3 0.1000 -0.7454 0.0000   -0.7245 -0.2018 0.0000
C4 0.0000 0.6000 0.0000   0.5515 0.2364 0.0000
C5 1.1203 1.5164 0.0000   0.9523 1.6272 0.0000
C6 0.9823 2.8505 0.0000   2.2329 2.0260 0.0000
H7 -2.0581 -1.0305 0.0000   -0.1361 -2.2976 0.0000
H8 1.0637 -1.2502 0.0000   -1.5682 0.4850 0.0000
H9 -0.9965 1.0463 0.0000   1.3543 -0.5036 0.0000
H10 2.1165 1.0765 0.0000   0.1555 2.3695 0.0000
H11 0.0010 3.3188 0.0000   3.0499 1.3087 0.0000
H12 1.8418 3.5130 0.0000   2.5031 3.0770 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2160 1.4635 2.4492 3.8159 4.9031 1.1150 2.1848 2.6392 4.1744 5.0306 5.8884
O2 1.2160 2.3741 3.5733 4.8499 6.0208 2.0294 2.6472 3.8542 5.0282 6.2200 6.9616
C3 1.4635 2.3741 1.3491 2.4813 3.7026 2.1769 1.0879 2.1006 2.7176 4.0654 4.6009
C4 2.4492 3.5733 1.3491 1.4474 2.4555 2.6257 2.1342 1.0919 2.1695 2.7188 3.4464
C5 3.8159 4.8499 2.4813 1.4474 1.3413 4.0729 2.7672 2.1684 1.0890 2.1216 2.1230
C6 4.9031 6.0208 3.7026 2.4555 1.3413 4.9301 4.1016 2.6779 2.1056 1.0872 1.0852
H7 1.1150 2.0294 2.1769 2.6257 4.0729 4.9301 3.1295 2.3323 4.6762 4.8121 5.9877
H8 2.1848 2.6472 1.0879 2.1342 2.7672 4.1016 3.1295 3.0852 2.5539 4.6910 4.8264
H9 2.6392 3.8542 2.1006 1.0919 2.1684 2.6779 2.3323 3.0852 3.1132 2.4818 3.7604
H10 4.1744 5.0282 2.7176 2.1695 1.0890 2.1056 4.6762 2.5539 3.1132 3.0827 2.4519
H11 5.0306 6.2200 4.0654 2.7188 2.1216 1.0872 4.8121 4.6910 2.4818 3.0827 1.8510
H12 5.8884 6.9616 4.6009 3.4464 2.1230 1.0852 5.9877 4.8264 3.7604 2.4519 1.8510
Maximum atom distance is 6.9616Å 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 121.052 O2 C1 C3 124.501
C3 C4 C5 125.030 C4 C5 C6 123.375
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.047 O2 C1 H7 120.990
C3 C1 H7 114.508 C3 C4 H9 118.375
C4 C3 H8 121.901 C4 C5 H10 116.894
C5 C4 H9 116.595 C5 C6 H11 121.417
C5 C6 H12 121.718 C6 C5 H10 119.731
H11 C6 H12 116.866

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