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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

B2PLYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0959 -1.5885 0.0000   -1.0193 -1.6386 0.0000
O2 -1.0944 -2.8307 0.0000   -2.1591 -2.1329 0.0000
C3 0.1056 -0.7428 0.0000   -0.7232 -0.1995 0.0000
C4 0.0000 0.6010 0.0000   0.5511 0.2398 0.0000
C5 1.1273 1.5234 0.0000   0.9471 1.6415 0.0000
C6 0.9874 2.8591 0.0000   2.2277 2.0461 0.0000
H7 -2.0367 -1.0036 0.0000   -0.1077 -2.2680 0.0000
H8 1.0680 -1.2428 0.0000   -1.5657 0.4835 0.0000
H9 -0.9941 1.0484 0.0000   1.3580 -0.4932 0.0000
H10 2.1198 1.0815 0.0000   0.1460 2.3752 0.0000
H11 0.0081 3.3263 0.0000   3.0469 1.3345 0.0000
H12 1.8428 3.5228 0.0000   2.4951 3.0952 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2423 1.4693 2.4484 3.8244 4.9113 1.1078 2.1913 2.6389 4.1796 5.0372 5.8958
O2 1.2423 2.4083 3.6020 4.8881 6.0587 2.0559 2.6828 3.8805 5.0632 6.2550 6.9995
C3 1.4693 2.4083 1.3479 2.4858 3.7082 2.1582 1.0845 2.1018 2.7175 4.0702 4.6057
C4 2.4484 3.6020 1.3479 1.4566 2.4646 2.5928 2.1308 1.0901 2.1736 2.7254 3.4544
C5 3.8244 4.8881 2.4858 1.4566 1.3430 4.0492 2.7668 2.1739 1.0864 2.1221 2.1236
C6 4.9113 6.0587 3.7082 2.4646 1.3430 4.9057 4.1027 2.6842 2.1076 1.0851 1.0826
H7 1.1078 2.0559 2.1582 2.5928 4.0492 4.9057 3.1139 2.3017 4.6502 4.7885 5.9614
H8 2.1913 2.6828 1.0845 2.1308 2.7668 4.1027 3.1139 3.0825 2.5512 4.6904 4.8282
H9 2.6389 3.8805 2.1018 1.0901 2.1739 2.6842 2.3017 3.0825 3.1140 2.4886 3.7643
H10 4.1796 5.0632 2.7175 2.1736 1.0864 2.1076 4.6502 2.5512 3.1140 3.0819 2.4569
H11 5.0372 6.2550 4.0702 2.7254 2.1221 1.0851 4.7885 4.6904 2.4886 3.0819 1.8451
H12 5.8958 6.9995 4.6057 3.4544 2.1236 1.0826 5.9614 4.8282 3.7643 2.4569 1.8451
Maximum atom distance is 6.9995Å 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 120.645 O2 C1 C3 125.069
C3 C4 C5 124.796 C4 C5 C6 123.315
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.402 O2 C1 H7 121.939
C3 C1 H7 112.992 C3 C4 H9 118.730
C4 C3 H8 121.953 C4 C5 H10 116.709
C5 C4 H9 116.474 C5 C6 H11 121.481
C5 C6 H12 121.833 C6 C5 H10 119.976
H11 C6 H12 116.685

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