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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

B3PW91/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 2.1337   2.1237 0.2057 0.0000
C2 0.0000 0.0000 0.9241   0.9198 0.0891 0.0000
C3 0.0000 1.2398 0.0285   -0.0912 1.2367 0.0000
C4 0.0000 -1.2398 0.0285   0.1479 -1.2312 0.0000
C5 0.3002 0.7099 -1.3768   -1.4389 0.5738 0.3002
C6 -0.3002 -0.7099 -1.3768   -1.3020 -0.8394 -0.3002
H7 -1.0075 1.6779 0.0801   -0.0820 1.6778 -1.0075
H8 1.0075 -1.6779 0.0801   0.2415 -1.6624 1.0075
H9 0.6951 1.9956 0.4063   0.2120 2.0255 0.6951
H10 -0.6951 -1.9956 0.4063   0.5969 -1.9472 -0.6951
H11 -0.1067 1.3407 -2.1732   -2.2924 1.1249 -0.1067
H12 0.1067 -1.3407 -2.1732   -2.0338 -1.5440 0.1067
H13 1.3858 0.6523 -1.5301   -1.5859 0.5017 1.3858
H14 -1.3858 -0.6523 -1.5301   -1.4601 -0.7968 -1.3858
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2096 2.4431 2.4431 3.5941 3.5941 2.8368 2.8368 2.7294 2.7294 4.5120 4.5120 3.9711 3.9711
C2 1.2096 1.5294 1.5294 2.4266 2.4266 2.1314 2.1314 2.1757 2.1757 3.3767 3.3767 2.8929 2.8929
C3 2.4431 1.5294 2.4795 1.5316 2.4220 1.0999 3.0872 1.0942 3.3307 2.2066 3.3938 2.1668 2.8160
C4 2.4431 1.5294 2.4795 2.4220 1.5316 3.0872 1.0999 3.3307 1.0942 3.3938 2.2066 2.8160 2.1668
C5 3.5941 2.4266 1.5316 2.4220 1.5415 2.1840 2.8853 2.2335 3.3897 1.0944 2.2083 1.0979 2.1729
C6 3.5941 2.4266 2.4220 1.5316 1.5415 2.8853 2.1840 3.3897 2.2335 2.2083 1.0944 2.1729 1.0979
H7 2.8368 2.1314 1.0999 3.0872 2.1840 2.8853 3.9144 1.7624 3.7013 2.4500 3.9283 3.0615 2.8576
H8 2.8368 2.1314 3.0872 1.0999 2.8853 2.1840 3.9144 3.7013 1.7624 3.9283 2.4500 2.8576 3.0615
H9 2.7294 2.1757 1.0942 3.3307 2.2335 3.3897 1.7624 3.7013 4.2265 2.7795 4.2581 2.4559 3.8848
H10 2.7294 2.1757 3.3307 1.0942 3.3897 2.2335 3.7013 1.7624 4.2265 4.2581 2.7795 3.8848 2.4559
H11 4.5120 3.3767 2.2066 3.3938 1.0944 2.2083 2.4500 3.9283 2.7795 4.2581 2.6899 1.7650 2.4539
H12 4.5120 3.3767 3.3938 2.2066 2.2083 1.0944 3.9283 2.4500 4.2581 2.7795 2.6899 2.4539 1.7650
H13 3.9711 2.8929 2.1668 2.8160 1.0979 2.1729 3.0615 2.8576 2.4559 3.8848 1.7650 2.4539 3.0633
H14 3.9711 2.8929 2.8160 2.1668 2.1729 1.0979 2.8576 3.0615 3.8848 2.4559 2.4539 1.7650 3.0633
Maximum atom distance is 4.5120Å 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 125.843 O1 C2 C4 125.843
C2 C3 C5 104.883 C2 C4 C6 104.883
C3 C2 C4 108.313 C3 C5 C6 104.022
C4 C6 C5 104.022
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.185 C2 C3 H9 110.965
C2 C4 H8 107.185 C2 C4 H10 110.965
C3 C5 H11 113.291 C3 C5 H13 109.883
C4 C6 H12 113.291 C4 C6 H14 109.883
C5 C3 H7 111.127 C5 C3 H9 115.550
C5 C6 H12 112.708 C5 C6 H14 109.683
C6 C4 H8 111.127 C6 C4 H10 115.550
C6 C5 H11 112.708 C6 C5 H13 109.683
H7 C3 H9 106.887 H8 C4 H10 106.887
H11 C5 H13 107.236 H12 C6 H14 107.236

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