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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

MP2/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1099 -1.5930 0.0000   -1.0101 -1.6581 0.0000
O2 -1.1086 -2.8465 0.0000   -2.1577 -2.1624 0.0000
C3 0.1037 -0.7446 0.0000   -0.7232 -0.2054 0.0000
C4 0.0000 0.6043 0.0000   0.5530 0.2437 0.0000
C5 1.1392 1.5291 0.0000   0.9398 1.6592 0.0000
C6 1.0044 2.8721 0.0000   2.2231 2.0774 0.0000
H7 -2.0534 -1.0100 0.0000   -0.0962 -2.2863 0.0000
H8 1.0695 -1.2461 0.0000   -1.5716 0.4761 0.0000
H9 -0.9965 1.0562 0.0000   1.3684 -0.4859 0.0000
H10 2.1343 1.0841 0.0000   0.1313 2.3902 0.0000
H11 0.0252 3.3459 0.0000   3.0515 1.3724 0.0000
H12 1.8644 3.5340 0.0000   2.4820 3.1313 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2535 1.4808 2.4617 3.8479 4.9404 1.1090 2.2068 2.6517 4.2061 5.0676 5.9272
O2 1.2535 2.4265 3.6245 4.9192 6.0965 2.0653 2.7029 3.9044 5.0957 6.2953 7.0391
C3 1.4808 2.4265 1.3529 2.4984 3.7272 2.1733 1.0882 2.1103 2.7326 4.0912 4.6267
C4 2.4617 3.6245 1.3529 1.4673 2.4803 2.6120 2.1372 1.0941 2.1876 2.7417 3.4726
C5 3.8479 4.9192 2.4984 1.4673 1.3498 4.0792 2.7761 2.1874 1.0900 2.1311 2.1320
C6 4.9404 6.0965 3.7272 2.4803 1.3498 4.9418 4.1187 2.7020 2.1151 1.0878 1.0852
H7 1.1090 2.0653 2.1733 2.6120 4.0792 4.9418 3.1318 2.3209 4.6821 4.8264 5.9997
H8 2.2068 2.7029 1.0882 2.1372 2.7761 4.1187 3.1318 3.0933 2.5619 4.7092 4.8457
H9 2.6517 3.9044 2.1103 1.0941 2.1874 2.7020 2.3209 3.0933 3.1309 2.5072 3.7847
H10 4.2061 5.0957 2.7326 2.1876 1.0900 2.1151 4.6821 2.5619 3.1309 3.0925 2.4647
H11 5.0676 6.2953 4.0912 2.7417 2.1311 1.0878 4.8264 4.7092 2.5072 3.0925 1.8488
H12 5.9272 7.0391 4.6267 3.4726 2.1320 1.0852 5.9997 4.8457 3.7847 2.4647 1.8488
Maximum atom distance is 7.0391Å 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 120.560 O2 C1 C3 124.897
C3 C4 C5 124.672 C4 C5 C6 123.336
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.601 O2 C1 H7 121.771
C3 C1 H7 113.332 C3 C4 H9 118.792
C4 C3 H8 121.839 C4 C5 H10 116.836
C5 C4 H9 116.536 C5 C6 H11 121.550
C5 C6 H12 121.852 C6 C5 H10 119.828
H11 C6 H12 116.598

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