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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

M06-2X/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1103 -1.5815 0.0000   -1.0033 -1.6515 0.0000
O2 -1.0965 -2.7929 0.0000   -2.1184 -2.1249 0.0000
C3 0.0975 -0.7432 0.0000   -0.7199 -0.2088 0.0000
C4 0.0000 0.5972 0.0000   0.5470 0.2396 0.0000
C5 1.1372 1.5075 0.0000   0.9247 1.6464 0.0000
C6 1.0032 2.8389 0.0000   2.1980 2.0578 0.0000
H7 -2.0721 -1.0260 0.0000   -0.1085 -2.3097 0.0000
H8 1.0566 -1.2563 0.0000   -1.5746 0.4638 0.0000
H9 -0.9923 1.0531 0.0000   1.3627 -0.4865 0.0000
H10 2.1282 1.0573 0.0000   0.1147 2.3736 0.0000
H11 0.0214 3.3057 0.0000   3.0194 1.3457 0.0000
H12 1.8654 3.4964 0.0000   2.4544 3.1114 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2114 1.4703 2.4453 3.8201 4.8997 1.1108 2.1911 2.6373 4.1775 5.0165 5.8856
O2 1.2114 2.3722 3.5630 4.8459 6.0105 2.0184 2.6452 3.8474 5.0223 6.2002 6.9519
C3 1.4703 2.3722 1.3439 2.4792 3.6948 2.1880 1.0877 2.1010 2.7139 4.0496 4.5934
C4 2.4453 3.5630 1.3439 1.4567 2.4559 2.6322 2.1335 1.0920 2.1774 2.7086 3.4475
C5 3.8201 4.8459 2.4792 1.4567 1.3381 4.0888 2.7650 2.1774 1.0885 2.1162 2.1180
C6 4.8997 6.0105 3.6948 2.4559 1.3381 4.9391 4.0955 2.6778 2.1070 1.0871 1.0844
H7 1.1108 2.0184 2.1880 2.6322 4.0888 4.9391 3.1372 2.3428 4.6886 4.8110 5.9964
H8 2.1911 2.6452 1.0877 2.1335 2.7650 4.0955 3.1372 3.0872 2.5497 4.6779 4.8211
H9 2.6373 3.8474 2.1010 1.0920 2.1774 2.6778 2.3428 3.0872 3.1205 2.4701 3.7598
H10 4.1775 5.0223 2.7139 2.1774 1.0885 2.1070 4.6886 2.5497 3.1205 3.0812 2.4532
H11 5.0165 6.2002 4.0496 2.7086 2.1162 1.0871 4.8110 4.6779 2.4701 3.0812 1.8539
H12 5.8856 6.9519 4.5934 3.4475 2.1180 1.0844 5.9964 4.8211 3.7598 2.4532 1.8539
Maximum atom distance is 6.9519Å 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 120.605 O2 C1 C3 124.115
C3 C4 C5 124.518 C4 C5 C6 122.932
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.087 O2 C1 H7 120.662
C3 C1 H7 115.223 C3 C4 H9 118.837
C4 C3 H8 122.309 C4 C5 H10 116.889
C5 C4 H9 116.644 C5 C6 H11 121.176
C5 C6 H12 121.582 C6 C5 H10 120.179
H11 C6 H12 117.242

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