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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

QCISD(T)/aug-cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 2.1511   2.1383 0.2340 0.0000
C2 0.0000 0.0000 0.9266   0.9211 0.1008 0.0000
C3 0.0000 1.2522 0.0270   -0.1094 1.2477 0.0000
C4 0.0000 -1.2522 0.0270   0.1630 -1.2418 0.0000
C5 0.3207 0.7083 -1.3855   -1.4543 0.5534 0.3207
C6 -0.3207 -0.7083 -1.3855   -1.3002 -0.8548 -0.3207
H7 -1.0228 1.6786 0.0628   -0.1202 1.6755 -1.0228
H8 1.0228 -1.6786 0.0628   0.2450 -1.6618 1.0228
H9 0.6982 2.0128 0.4143   0.1929 2.0460 0.6982
H10 -0.6982 -2.0128 0.4143   0.6307 -1.9558 -0.6982
H11 -0.0634 1.3505 -2.1967   -2.3306 1.1036 -0.0634
H12 0.0634 -1.3505 -2.1967   -2.0368 -1.5815 0.0634
H13 1.4171 0.6181 -1.5136   -1.5719 0.4498 1.4171
H14 -1.4171 -0.6181 -1.5136   -1.4374 -0.7790 -1.4171
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2244 2.4657 2.4657 3.6210 3.6210 2.8679 2.8679 2.7487 2.7487 4.5532 4.5532 3.9775 3.9775
C2 1.2244 1.5419 1.5419 2.4394 2.4394 2.1471 2.1471 2.1912 2.1912 3.4034 3.4034 2.8888 2.8888
C3 2.4657 1.5419 2.5044 1.5472 2.4375 1.1087 3.1043 1.1028 3.3612 2.2268 3.4239 2.1872 2.8070
C4 2.4657 1.5419 2.5044 2.4375 1.5472 3.1043 1.1087 3.3612 1.1028 3.4239 2.2268 2.8070 2.1872
C5 3.6210 2.4394 1.5472 2.4375 1.5551 2.2009 2.8788 2.2546 3.4179 1.1037 2.2278 1.1075 2.1899
C6 3.6210 2.4394 2.4375 1.5472 1.5551 2.8788 2.2009 3.4179 2.2546 2.2278 1.1037 2.1899 1.1075
H7 2.8679 2.1471 1.1087 3.1043 2.2009 2.8788 3.9313 1.7881 3.7223 2.4765 3.9320 3.0924 2.8134
H8 2.8679 2.1471 3.1043 1.1087 2.8788 2.2009 3.9313 3.7223 1.7881 3.9320 2.4765 2.8134 3.0924
H9 2.7487 2.1912 1.1028 3.3612 2.2546 3.4179 1.7881 3.7223 4.2610 2.7993 4.3049 2.4858 3.8875
H10 2.7487 2.1912 3.3612 1.1028 3.4179 2.2546 3.7223 1.7881 4.2610 4.3049 2.7993 3.8875 2.4858
H11 4.5532 3.4034 2.2268 3.4239 1.1037 2.2278 2.4765 3.9320 2.7993 4.3049 2.7041 1.7874 2.4848
H12 4.5532 3.4034 3.4239 2.2268 2.2278 1.1037 3.9320 2.4765 4.3049 2.7993 2.7041 2.4848 1.7874
H13 3.9775 2.8888 2.1872 2.8070 1.1075 2.1899 3.0924 2.8134 2.4858 3.8875 1.7874 2.4848 3.0920
H14 3.9775 2.8888 2.8070 2.1872 2.1899 1.1075 2.8134 3.0924 3.8875 2.4858 2.4848 1.7874 3.0920
Maximum atom distance is 4.5532Å 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 125.696 O1 C2 C4 125.696
C2 C3 C5 104.313 C2 C4 C6 104.313
C3 C2 C4 108.607 C3 C5 C6 103.576
C4 C6 C5 103.576
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.069 C2 C3 H9 110.809
C2 C4 H8 107.069 C2 C4 H10 110.809
C3 C5 H11 113.225 C3 C5 H13 109.845
C4 C6 H12 113.225 C4 C6 H14 109.845
C5 C3 H7 110.847 C5 C3 H9 115.585
C5 C6 H12 112.741 C5 C6 H14 109.515
C6 C4 H8 110.847 C6 C4 H10 115.585
C6 C5 H11 112.741 C6 C5 H13 109.515
H7 C3 H9 107.907 H8 C4 H10 107.907
H11 C5 H13 107.872 H12 C6 H14 107.872

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