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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

MP2=FULL/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0793 -1.5886 0.0000   -1.0303 -1.6208 0.0000
O2 -1.0659 -2.8028 0.0000   -2.1503 -2.0900 0.0000
C3 0.1123 -0.7441 0.0000   -0.7276 -0.1919 0.0000
C4 0.0000 0.5954 0.0000   0.5466 0.2361 0.0000
C5 1.1111 1.5168 0.0000   0.9518 1.6215 0.0000
C6 0.9562 2.8466 0.0000   2.2340 2.0067 0.0000
H7 -2.0348 -1.0254 0.0000   -0.1344 -2.2747 0.0000
H8 1.0760 -1.2393 0.0000   -1.5644 0.4963 0.0000
H9 -0.9968 1.0306 0.0000   1.3414 -0.5064 0.0000
H10 2.1070 1.0883 0.0000   0.1635 2.3658 0.0000
H11 -0.0292 3.2940 0.0000   3.0355 1.2796 0.0000
H12 1.8033 3.5167 0.0000   2.5132 3.0501 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2143 1.4605 2.4361 3.8002 4.8800 1.1091 2.1834 2.6204 4.1615 4.9942 5.8629
O2 1.2143 2.3721 3.5615 4.8372 6.0004 2.0244 2.6518 3.8340 5.0208 6.1844 6.9404
C3 1.4605 2.3721 1.3442 2.4717 3.6885 2.1655 1.0835 2.0927 2.7086 4.0406 4.5841
C4 2.4361 3.5615 1.3442 1.4434 2.4459 2.6015 2.1270 1.0876 2.1639 2.6988 3.4331
C5 3.8002 4.8372 2.4717 1.4434 1.3388 4.0447 2.7564 2.1632 1.0842 2.1115 2.1163
C6 4.8800 6.0004 3.6885 2.4459 1.3388 4.8928 4.0877 2.6669 2.1015 1.0821 1.0801
H7 1.1091 2.0244 2.1655 2.6015 4.0447 4.8928 3.1182 2.3032 4.6500 4.7624 5.9467
H8 2.1834 2.6518 1.0835 2.1270 2.7564 4.0877 3.1182 3.0739 2.5457 4.6661 4.8113
H9 2.6204 3.8340 2.0927 1.0876 2.1632 2.6669 2.3032 3.0739 3.1044 2.4616 3.7445
H10 4.1615 5.0208 2.7086 2.1639 1.0842 2.1015 4.6500 2.5457 3.1044 3.0706 2.4474
H11 4.9942 6.1844 4.0406 2.6988 2.1115 1.0821 4.7624 4.6661 2.4616 3.0706 1.8460
H12 5.8629 6.9404 4.5841 3.4331 2.1163 1.0801 5.9467 4.8113 3.7445 2.4474 1.8460
Maximum atom distance is 6.9404Å 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 120.530 O2 C1 C3 124.691
C3 C4 C5 124.875 C4 C5 C6 123.024
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.476 O2 C1 H7 121.145
C3 C1 H7 114.164 C3 C4 H9 118.378
C4 C3 H8 121.994 C4 C5 H10 117.048
C5 C4 H9 116.747 C5 C6 H11 121.066
C5 C6 H12 121.698 C6 C5 H10 119.927
H11 C6 H12 117.236

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