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Geometry for C5H8O (Cyclopentanone) 1A C2

1910171554
InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 INChIKey=BGTOWKSIORTVQH-UHFFFAOYSA-N

HSEh1PBE/STO-3G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 2.1859   2.1740 0.2279 0.0000
C2 0.0000 0.0000 0.9440   0.9388 0.0984 0.0000
C3 0.0000 1.2651 0.0203   -0.1117 1.2603 0.0000
C4 0.0000 -1.2651 0.0203   0.1521 -1.2561 0.0000
C5 0.2925 0.7197 -1.3959   -1.4633 0.5702 0.2925
C6 -0.2925 -0.7197 -1.3959   -1.3133 -0.8613 -0.2925
H7 -0.9979 1.7313 0.0639   -0.1170 1.7285 -0.9979
H8 0.9979 -1.7313 0.0639   0.2440 -1.7152 0.9979
H9 0.7335 2.0094 0.3629   0.1514 2.0363 0.7335
H10 -0.7335 -2.0094 0.3629   0.5704 -1.9606 -0.7335
H11 -0.1501 1.3433 -2.1855   -2.3136 1.1081 -0.1501
H12 0.1501 -1.3433 -2.1855   -2.0335 -1.5638 0.1501
H13 1.3791 0.6778 -1.5631   -1.6252 0.5112 1.3791
H14 -1.3791 -0.6778 -1.5631   -1.4839 -0.8371 -1.3791
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2419 2.5080 2.5080 3.6651 3.6651 2.9148 2.9148 2.8106 2.8106 4.5756 4.5756 4.0517 4.0517
C2 1.2419 1.5664 1.5664 2.4655 2.4655 2.1835 2.1835 2.2166 2.2166 3.4089 3.4089 2.9405 2.9405
C3 2.5080 1.5664 2.5302 1.5455 2.4557 1.1023 3.1584 1.0997 3.3731 2.2123 3.4193 2.1803 2.8607
C4 2.5080 1.5664 2.5302 2.4557 1.5455 3.1584 1.1023 3.3731 1.0997 3.4193 2.2123 2.8607 2.1803
C5 3.6651 2.4655 1.5455 2.4557 1.5537 2.1953 2.9386 2.2251 3.4050 1.0992 2.2135 1.1002 2.1852
C6 3.6651 2.4655 2.4557 1.5455 1.5537 2.9386 2.1953 3.4050 2.2251 2.2135 1.0992 2.1852 1.1002
H7 2.9148 2.1835 1.1023 3.1584 2.1953 2.9386 3.9965 1.7789 3.7619 2.4349 3.9787 3.0670 2.9319
H8 2.9148 2.1835 3.1584 1.1023 2.9386 2.1953 3.9965 3.7619 1.7789 3.9787 2.4349 2.9319 3.0670
H9 2.8106 2.2166 1.0997 3.3731 2.2251 3.4050 1.7789 3.7619 4.2782 2.7782 4.2515 2.4288 3.9235
H10 2.8106 2.2166 3.3731 1.0997 3.4050 2.2251 3.7619 1.7789 4.2782 4.2515 2.7782 3.9235 2.4288
H11 4.5756 3.4089 2.2123 3.4193 1.0992 2.2135 2.4349 3.9787 2.7782 4.2515 2.7033 1.7801 2.4460
H12 4.5756 3.4089 3.4193 2.2123 2.2135 1.0992 3.9787 2.4349 4.2515 2.7782 2.7033 2.4460 1.7801
H13 4.0517 2.9405 2.1803 2.8607 1.1002 2.1852 3.0670 2.9319 2.4288 3.9235 1.7801 2.4460 3.0734
H14 4.0517 2.9405 2.8607 2.1803 2.1852 1.1002 2.9319 3.0670 3.9235 2.4288 2.4460 1.7801 3.0734
Maximum atom distance is 4.5756Å between atoms O1 and H11.
picture of Cyclopentanone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C3 126.134 O1 C2 C4 126.134
C2 C3 C5 104.793 C2 C4 C6 104.793
C3 C2 C4 107.731 C3 C5 C6 104.813
C4 C6 C5 104.813
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 108.558 C2 C3 H9 111.281
C2 C4 H8 108.558 C2 C4 H10 111.281
C3 C5 H11 112.446 C3 C5 H13 109.851
C4 C6 H12 112.446 C4 C6 H14 109.851
C5 C3 H7 110.905 C5 C3 H9 113.457
C5 C6 H12 111.960 C5 C6 H14 109.672
C6 C4 H8 110.905 C6 C4 H10 113.457
C6 C5 H11 111.960 C6 C5 H13 109.672
H7 C3 H9 107.773 H8 C4 H10 107.773
H11 C5 H13 108.066 H12 C6 H14 108.066

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