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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

CCSD=FULL/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0962 -1.5819 0.0000   -0.9967 -1.6464 0.0000
O2 -1.0806 -2.7872 0.0000   -2.1034 -2.1241 0.0000
C3 0.1008 -0.7385 0.0000   -0.7153 -0.2094 0.0000
C4 0.0000 0.5926 0.0000   0.5410 0.2419 0.0000
C5 1.1245 1.5082 0.0000   0.9178 1.6422 0.0000
C6 0.9829 2.8329 0.0000   2.1849 2.0536 0.0000
H7 -2.0475 -1.0296 0.0000   -0.1042 -2.2895 0.0000
H8 1.0544 -1.2386 0.0000   -1.5611 0.4570 0.0000
H9 -0.9851 1.0364 0.0000   1.3482 -0.4763 0.0000
H10 2.1099 1.0716 0.0000   0.1171 2.3636 0.0000
H11 0.0054 3.2879 0.0000   2.9993 1.3469 0.0000
H12 1.8348 3.4903 0.0000   2.4374 3.0996 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2054 1.4643 2.4352 3.8053 4.8799 1.1001 2.1778 2.6207 4.1618 4.9929 5.8582
O2 1.2054 2.3649 3.5484 4.8283 5.9869 2.0060 2.6375 3.8248 5.0070 6.1714 6.9214
C3 1.4643 2.3649 1.3350 2.4689 3.6787 2.1680 1.0768 2.0807 2.7043 4.0275 4.5705
C4 2.4352 3.5484 1.3350 1.4501 2.4464 2.6123 2.1131 1.0804 2.1636 2.6953 3.4297
C5 3.8053 4.8283 2.4689 1.4501 1.3322 4.0623 2.7477 2.1617 1.0778 2.1023 2.1055
C6 4.8799 5.9869 3.6787 2.4464 1.3322 4.9095 4.0721 2.6647 2.0910 1.0783 1.0760
H7 1.1001 2.0060 2.1680 2.6123 4.0623 4.9095 3.1090 2.3232 4.6583 4.7807 5.9583
H8 2.1778 2.6375 1.0768 2.1131 2.7477 4.0721 3.1090 3.0553 2.5399 4.6464 4.7928
H9 2.6207 3.8248 2.0807 1.0804 2.1617 2.6647 2.3232 3.0553 3.0952 2.4597 3.7381
H10 4.1618 5.0070 2.7043 2.1636 1.0778 2.0910 4.6583 2.5399 3.0952 3.0563 2.4343
H11 4.9929 6.1714 4.0275 2.6953 2.1023 1.0783 4.7807 4.6464 2.4597 3.0563 1.8405
H12 5.8582 6.9214 4.5705 3.4297 2.1055 1.0760 5.9583 4.7928 3.7381 2.4343 1.8405
Maximum atom distance is 6.9214Å 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 120.837 O2 C1 C3 124.426
C3 C4 C5 124.820 C4 C5 C6 123.052
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.157 O2 C1 H7 120.881
C3 C1 H7 114.693 C3 C4 H9 118.582
C4 C3 H8 122.006 C4 C5 H10 116.953
C5 C4 H9 116.598 C5 C6 H11 121.060
C5 C6 H12 121.560 C6 C5 H10 119.995
H11 C6 H12 117.381

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