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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/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1139 -1.5888 0.0000   -0.9787 -1.6754 0.0000
O2 -1.1069 -2.8203 0.0000   -2.1008 -2.1831 0.0000
C3 0.0987 -0.7525 0.0000   -0.7250 -0.2244 0.0000
C4 0.0000 0.6076 0.0000   0.5521 0.2536 0.0000
C5 1.1431 1.5135 0.0000   0.8982 1.6705 0.0000
C6 1.0091 2.8648 0.0000   2.1820 2.1129 0.0000
H7 -2.0784 -1.0243 0.0000   -0.0632 -2.3163 0.0000
H8 1.0688 -1.2617 0.0000   -1.5927 0.4445 0.0000
H9 -1.0014 1.0612 0.0000   1.3823 -0.4670 0.0000
H10 2.1433 1.0649 0.0000   0.0730 2.3921 0.0000
H11 0.0193 3.3313 0.0000   3.0192 1.4081 0.0000
H12 1.8812 3.5226 0.0000   2.4157 3.1799 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2316 1.4731 2.4627 3.8364 4.9337 1.1176 2.2070 2.6524 4.2013 5.0489 5.9242
O2 1.2316 2.3936 3.6022 4.8830 6.0661 2.0420 2.6763 3.8829 5.0654 6.2539 7.0114
C3 1.4731 2.3936 1.3636 2.4950 3.7301 2.1941 1.0956 2.1212 2.7355 4.0846 4.6317
C4 2.4627 3.6022 1.3636 1.4585 2.4725 2.6425 2.1533 1.0993 2.1915 2.7238 3.4693
C5 3.8364 4.8830 2.4950 1.4585 1.3579 4.1010 2.7762 2.1916 1.0962 2.1371 2.1403
C6 4.9337 6.0661 3.7301 2.4725 1.3579 4.9657 4.1270 2.7010 2.1274 1.0943 1.0923
H7 1.1176 2.0420 2.1941 2.6425 4.1010 4.9657 3.1561 2.3472 4.7104 4.8344 6.0293
H8 2.2070 2.6763 1.0956 2.1533 2.7762 4.1270 3.1561 3.1115 2.5628 4.7114 4.8527
H9 2.6524 3.8829 2.1212 1.0993 2.1916 2.7010 2.3472 3.1115 3.1447 2.4890 3.7905
H10 4.2013 5.0654 2.7355 2.1915 1.0962 2.1274 4.7104 2.5628 3.1447 3.1061 2.4716
H11 5.0489 6.2539 4.0846 2.7238 2.1371 1.0943 4.8344 4.7114 2.4890 3.1061 1.8717
H12 5.9242 7.0114 4.6317 3.4693 2.1403 1.0923 6.0293 4.8527 3.7905 2.4716 1.8717
Maximum atom distance is 7.0114Å 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 120.440 O2 C1 C3 124.264
C3 C4 C5 124.246 C4 C5 C6 122.739
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.709 O2 C1 H7 120.666
C3 C1 H7 115.070 C3 C4 H9 118.522
C4 C3 H8 121.851 C4 C5 H10 117.446
C5 C4 H9 117.232 C5 C6 H11 120.893
C5 C6 H12 121.365 C6 C5 H10 119.816
H11 C6 H12 117.741

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