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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

BLYP/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1172 -1.5992 0.0000   -1.0215 -1.6620 0.0000
O2 -1.1009 -2.8331 0.0000   -2.1597 -2.1387 0.0000
C3 0.0848 -0.7506 0.0000   -0.7222 -0.2213 0.0000
C4 0.0000 0.6136 0.0000   0.5628 0.2445 0.0000
C5 1.1381 1.5202 0.0000   0.9408 1.6497 0.0000
C6 1.0220 2.8734 0.0000   2.2281 2.0824 0.0000
H7 -2.0959 -1.0411 0.0000   -0.1196 -2.3372 0.0000
H8 1.0562 -1.2665 0.0000   -1.5825 0.4640 0.0000
H9 -1.0017 1.0751 0.0000   1.3853 -0.4903 0.0000
H10 2.1395 1.0637 0.0000   0.1229 2.3861 0.0000
H11 0.0395 3.3642 0.0000   3.0697 1.3769 0.0000
H12 1.9035 3.5251 0.0000   2.4745 3.1506 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2340 1.4714 2.4789 3.8494 4.9579 1.1266 2.1988 2.6769 4.2068 5.0964 5.9484
O2 1.2340 2.3964 3.6183 4.8954 6.0886 2.0497 2.6660 3.9095 5.0680 6.3013 7.0323
C3 1.4714 2.3964 1.3669 2.5033 3.7432 2.2000 1.0999 2.1246 2.7410 4.1150 4.6464
C4 2.4789 3.6183 1.3669 1.4551 2.4801 2.6703 2.1564 1.1029 2.1863 2.7509 3.4785
C5 3.8494 4.8954 2.5033 1.4551 1.3581 4.1254 2.7879 2.1856 1.1005 2.1464 2.1460
C6 4.9579 6.0886 3.7432 2.4801 1.3581 5.0044 4.1400 2.7072 2.1269 1.0982 1.0963
H7 1.1266 2.0497 2.2000 2.6703 4.1254 5.0044 3.1602 2.3823 4.7295 4.8955 6.0700
H8 2.1988 2.6660 1.0999 2.1564 2.7879 4.1400 3.1602 3.1174 2.5696 4.7409 4.8659
H9 2.6769 3.9095 2.1246 1.1029 2.1856 2.7072 2.3823 3.1174 3.1412 2.5147 3.8003
H10 4.2068 5.0680 2.7410 2.1863 1.1005 2.1269 4.7295 2.5696 3.1412 3.1148 2.4728
H11 5.0964 6.3013 4.1150 2.7509 2.1464 1.0982 4.8955 4.7409 2.5147 3.1148 1.8709
H12 5.9484 7.0323 4.6464 3.4785 2.1460 1.0963 6.0700 4.8659 3.8003 2.4728 1.8709
Maximum atom distance is 7.0323Å 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 121.661 O2 C1 C3 124.461
C3 C4 C5 124.983 C4 C5 C6 123.635
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.811 O2 C1 H7 120.456
C3 C1 H7 115.083 C3 C4 H9 118.296
C4 C3 H8 121.528 C4 C5 H10 116.946
C5 C4 H9 116.721 C5 C6 H11 121.452
C5 C6 H12 121.571 C6 C5 H10 119.419
H11 C6 H12 116.977

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