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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/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1105 -1.5880 0.0000   -0.9925 -1.6643 0.0000
O2 -1.0966 -2.7963 0.0000   -2.1002 -2.1473 0.0000
C3 0.0976 -0.7422 0.0000   -0.7169 -0.2155 0.0000
C4 0.0000 0.5961 0.0000   0.5437 0.2446 0.0000
C5 1.1368 1.5116 0.0000   0.9121 1.6569 0.0000
C6 1.0029 2.8430 0.0000   2.1812 2.0810 0.0000
H7 -2.0665 -1.0266 0.0000   -0.0883 -2.3058 0.0000
H8 1.0547 -1.2531 0.0000   -1.5755 0.4478 0.0000
H9 -0.9891 1.0511 0.0000   1.3644 -0.4708 0.0000
H10 2.1256 1.0625 0.0000   0.0969 2.3744 0.0000
H11 0.0250 3.3120 0.0000   3.0101 1.3817 0.0000
H12 1.8623 3.5013 0.0000   2.4289 3.1348 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2084 1.4747 2.4502 3.8285 4.9091 1.1086 2.1910 2.6419 4.1830 5.0298 5.8939
O2 1.2084 2.3760 3.5653 4.8524 6.0174 2.0181 2.6476 3.8489 5.0272 6.2104 6.9580
C3 1.4747 2.3760 1.3419 2.4818 3.6977 2.1827 1.0850 2.0968 2.7148 4.0548 4.5958
C4 2.4502 3.5653 1.3419 1.4596 2.4605 2.6275 2.1289 1.0887 2.1762 2.7160 3.4508
C5 3.8285 4.8524 2.4818 1.4596 1.3381 4.0870 2.7659 2.1752 1.0860 2.1160 2.1178
C6 4.9091 6.0174 3.6977 2.4605 1.3381 4.9391 4.0963 2.6793 2.1049 1.0845 1.0825
H7 1.1086 2.0181 2.1827 2.6275 4.0870 4.9391 3.1295 2.3404 4.6838 4.8164 5.9947
H8 2.1910 2.6476 1.0850 2.1289 2.7659 4.0963 3.1295 3.0800 2.5512 4.6798 4.8224
H9 2.6419 3.8489 2.0968 1.0887 2.1752 2.6793 2.3404 3.0800 3.1147 2.4779 3.7595
H10 4.1830 5.0272 2.7148 2.1762 1.0860 2.1049 4.6838 2.5512 3.1147 3.0778 2.4529
H11 5.0298 6.2104 4.0548 2.7160 2.1160 1.0845 4.8164 4.6798 2.4779 3.0778 1.8470
H12 5.8939 6.9580 4.5958 3.4508 2.1178 1.0825 5.9947 4.8224 3.7595 2.4529 1.8470
Maximum atom distance is 6.9580Å 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 120.826 O2 C1 C3 124.333
C3 C4 C5 124.673 C4 C5 C6 123.099
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.915 O2 C1 H7 121.084
C3 C1 H7 114.582 C3 C4 H9 118.872
C4 C3 H8 122.260 C4 C5 H10 116.732
C5 C4 H9 116.455 C5 C6 H11 121.369
C5 C6 H12 121.710 C6 C5 H10 120.169
H11 C6 H12 116.921

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