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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

QCISD/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1287 -1.5893 0.0000   -0.9988 -1.6740 0.0000
O2 -1.1128 -2.8017 0.0000   -2.1145 -2.1486 0.0000
C3 0.0866 -0.7438 0.0000   -0.7155 -0.2209 0.0000
C4 0.0000 0.6021 0.0000   0.5509 0.2429 0.0000
C5 1.1509 1.5090 0.0000   0.9164 1.6619 0.0000
C6 1.0312 2.8485 0.0000   2.1903 2.0928 0.0000
H7 -2.0928 -1.0326 0.0000   -0.1005 -2.3315 0.0000
H8 1.0443 -1.2648 0.0000   -1.5786 0.4452 0.0000
H9 -0.9894 1.0681 0.0000   1.3765 -0.4744 0.0000
H10 2.1412 1.0513 0.0000   0.0980 2.3834 0.0000
H11 0.0565 3.3345 0.0000   3.0282 1.3971 0.0000
H12 1.9029 3.4980 0.0000   2.4330 3.1525 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2125 1.4805 2.4650 3.8466 4.9356 1.1132 2.1971 2.6611 4.2030 5.0644 5.9222
O2 1.2125 2.3819 3.5810 4.8689 6.0433 2.0223 2.6486 3.8718 5.0432 6.2466 6.9843
C3 1.4805 2.3819 1.3486 2.4915 3.7144 2.1984 1.0902 2.1073 2.7283 4.0783 4.6143
C4 2.4650 3.5810 1.3486 1.4653 2.4719 2.6555 2.1390 1.0937 2.1879 2.7330 3.4652
C5 3.8466 4.8689 2.4915 1.4653 1.3449 4.1208 2.7758 2.1853 1.0910 2.1284 2.1265
C6 4.9356 6.0433 3.7144 2.4719 1.3449 4.9822 4.1133 2.6931 2.1124 1.0891 1.0870
H7 1.1132 2.0223 2.1984 2.6555 4.1208 4.9822 3.1456 2.3729 4.7191 4.8673 6.0409
H8 2.1971 2.6486 1.0902 2.1390 2.7758 4.1133 3.1456 3.0949 2.5627 4.7041 4.8396
H9 2.6611 3.8718 2.1073 1.0937 2.1853 2.6931 2.3729 3.0949 3.1307 2.4960 3.7775
H10 4.2030 5.0432 2.7283 2.1879 1.0910 2.1124 4.7191 2.5627 3.1307 3.0918 2.4584
H11 5.0644 6.2466 4.0783 2.7330 2.1284 1.0891 4.8673 4.7041 2.4960 3.0918 1.8536
H12 5.9222 6.9843 4.6143 3.4652 2.1265 1.0870 6.0409 4.8396 3.7775 2.4584 1.8536
Maximum atom distance is 6.9843Å 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 121.148 O2 C1 C3 124.076
C3 C4 C5 124.558 C4 C5 C6 123.133
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.624 O2 C1 H7 120.758
C3 C1 H7 115.166 C3 C4 H9 118.904
C4 C3 H8 122.228 C4 C5 H10 116.956
C5 C4 H9 116.538 C5 C6 H11 121.604
C5 C6 H12 121.587 C6 C5 H10 119.911
H11 C6 H12 116.809

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