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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

CCD/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1148 -1.5802 0.0000   -0.9823 -1.6658 0.0000
O2 -1.1034 -2.7855 0.0000   -2.0858 -2.1508 0.0000
C3 0.0942 -0.7401 0.0000   -0.7134 -0.2183 0.0000
C4 0.0000 0.5955 0.0000   0.5428 0.2448 0.0000
C5 1.1405 1.5034 0.0000   0.9018 1.6576 0.0000
C6 1.0125 2.8326 0.0000   2.1660 2.0873 0.0000
H7 -2.0680 -1.0216 0.0000   -0.0813 -2.3051 0.0000
H8 1.0491 -1.2493 0.0000   -1.5701 0.4429 0.0000
H9 -0.9859 1.0504 0.0000   1.3628 -0.4670 0.0000
H10 2.1258 1.0535 0.0000   0.0866 2.3709 0.0000
H11 0.0371 3.3013 0.0000   2.9943 1.3908 0.0000
H12 1.8747 3.4831 0.0000   2.4046 3.1407 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2054 1.4723 2.4447 3.8204 4.8988 1.1048 2.1891 2.6338 4.1759 5.0156 5.8800
O2 1.2054 2.3702 3.5565 4.8404 6.0033 2.0104 2.6445 3.8377 5.0166 6.1928 6.9400
C3 1.4723 2.3702 1.3389 2.4755 3.6888 2.1804 1.0822 2.0911 2.7100 4.0419 4.5831
C4 2.4447 3.5565 1.3389 1.4577 2.4556 2.6252 2.1222 1.0858 2.1746 2.7061 3.4428
C5 3.8204 4.8404 2.4755 1.4577 1.3353 4.0829 2.7542 2.1740 1.0831 2.1095 2.1114
C6 4.8988 6.0033 3.6888 2.4556 1.3353 4.9340 4.0820 2.6776 2.0986 1.0822 1.0800
H7 1.1048 2.0104 2.1804 2.6252 4.0829 4.9340 3.1254 2.3376 4.6791 4.8083 5.9864
H8 2.1891 2.6445 1.0822 2.1222 2.7542 4.0820 3.1254 3.0708 2.5421 4.6618 4.8038
H9 2.6338 3.8377 2.0911 1.0858 2.1740 2.6776 2.3376 3.0708 3.1116 2.4725 3.7551
H10 4.1759 5.0166 2.7100 2.1746 1.0831 2.0986 4.6791 2.5421 3.1116 3.0684 2.4425
H11 5.0156 6.1928 4.0419 2.7061 2.1095 1.0822 4.8083 4.6618 2.4725 3.0684 1.8465
H12 5.8800 6.9400 4.5831 3.4428 2.1114 1.0800 5.9864 4.8038 3.7551 2.4425 1.8465
Maximum atom distance is 6.9400Å 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 120.759 O2 C1 C3 124.252
C3 C4 C5 124.488 C4 C5 C6 123.025
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.139 O2 C1 H7 120.916
C3 C1 H7 114.833 C3 C4 H9 118.807
C4 C3 H8 122.103 C4 C5 H10 116.935
C5 C4 H9 116.705 C5 C6 H11 121.168
C5 C6 H12 121.534 C6 C5 H10 120.040
H11 C6 H12 117.297

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