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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

QCISD/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1113 -1.5829 0.0000   -0.9732 -1.6714 0.0000
O2 -1.0995 -2.7921 0.0000   -2.0765 -2.1663 0.0000
C3 0.0973 -0.7424 0.0000   -0.7151 -0.2221 0.0000
C4 0.0000 0.5962 0.0000   0.5416 0.2493 0.0000
C5 1.1382 1.5077 0.0000   0.8936 1.6644 0.0000
C6 1.0055 2.8391 0.0000   2.1585 2.1006 0.0000
H7 -2.0679 -1.0259 0.0000   -0.0671 -2.3074 0.0000
H8 1.0543 -1.2520 0.0000   -1.5781 0.4342 0.0000
H9 -0.9891 1.0491 0.0000   1.3666 -0.4598 0.0000
H10 2.1264 1.0597 0.0000   0.0734 2.3747 0.0000
H11 0.0275 3.3057 0.0000   2.9913 1.4073 0.0000
H12 1.8662 3.4938 0.0000   2.3933 3.1562 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2092 1.4721 2.4462 3.8226 4.9026 1.1070 2.1907 2.6349 4.1793 5.0195 5.8855
O2 1.2092 2.3735 3.5623 4.8472 6.0118 2.0143 2.6478 3.8428 5.0242 6.2010 6.9504
C3 1.4721 2.3735 1.3422 2.4793 3.6949 2.1837 1.0842 2.0953 2.7139 4.0487 4.5907
C4 2.4462 3.5623 1.3422 1.4582 2.4580 2.6282 2.1278 1.0879 2.1763 2.7095 3.4465
C5 3.8226 4.8472 2.4793 1.4582 1.3380 4.0864 2.7610 2.1762 1.0850 2.1134 2.1153
C6 4.9026 6.0118 3.6949 2.4580 1.3380 4.9380 4.0914 2.6800 2.1030 1.0836 1.0814
H7 1.1070 2.0143 2.1837 2.6282 4.0864 4.9380 3.1304 2.3387 4.6843 4.8117 5.9921
H8 2.1907 2.6478 1.0842 2.1278 2.7610 4.0914 3.1304 3.0775 2.5482 4.6719 4.8147
H9 2.6349 3.8428 2.0953 1.0879 2.1762 2.6800 2.3387 3.0775 3.1156 2.4749 3.7589
H10 4.1793 5.0242 2.7139 2.1763 1.0850 2.1030 4.6843 2.5482 3.1156 3.0740 2.4479
H11 5.0195 6.2010 4.0487 2.7095 2.1134 1.0836 4.8117 4.6719 2.4749 3.0740 1.8484
H12 5.8855 6.9504 4.5907 3.4465 2.1153 1.0814 5.9921 4.8147 3.7589 2.4479 1.8484
Maximum atom distance is 6.9504Å 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 120.659 O2 C1 C3 124.255
C3 C4 C5 124.530 C4 C5 C6 122.994
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.151 O2 C1 H7 120.774
C3 C1 H7 114.971 C3 C4 H9 118.759
C4 C3 H8 122.190 C4 C5 H10 116.927
C5 C4 H9 116.711 C5 C6 H11 121.195
C5 C6 H12 121.562 C6 C5 H10 120.080
H11 C6 H12 117.243

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