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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

B2PLYP/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 2.1624   2.1501 0.2309 0.0000
C2 0.0000 0.0000 0.9184   0.9132 0.0980 0.0000
C3 0.0000 1.2497 0.0318   -0.1018 1.2459 0.0000
C4 0.0000 -1.2497 0.0318   0.1650 -1.2391 0.0000
C5 0.2880 0.7227 -1.3914   -1.4606 0.5701 0.2880
C6 -0.2880 -0.7227 -1.3914   -1.3063 -0.8671 -0.2880
H7 -0.9951 1.7130 0.0916   -0.0917 1.7130 -0.9951
H8 0.9951 -1.7130 0.0916   0.2740 -1.6934 0.9951
H9 0.7201 1.9851 0.4022   0.1880 2.0167 0.7201
H10 -0.7201 -1.9851 0.4022   0.6118 -1.9308 -0.7201
H11 -0.1524 1.3465 -2.1742   -2.3055 1.1067 -0.1524
H12 0.1524 -1.3465 -2.1742   -2.0180 -1.5709 0.1524
H13 1.3706 0.6897 -1.5670   -1.6317 0.5185 1.3706
H14 -1.3706 -0.6897 -1.5670   -1.4844 -0.8531 -1.3706
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2440 2.4701 2.4701 3.6380 3.6380 2.8658 2.8658 2.7491 2.7491 4.5434 4.5434 4.0327 4.0327
C2 1.2440 1.5322 1.5322 2.4373 2.4373 2.1466 2.1466 2.1738 2.1738 3.3764 3.3764 2.9209 2.9209
C3 2.4701 1.5322 2.4993 1.5447 2.4493 1.0993 3.1259 1.0938 3.3345 2.2134 3.4102 2.1791 2.8629
C4 2.4701 1.5322 2.4993 2.4493 1.5447 3.1259 1.0993 3.3345 1.0938 3.4102 2.2134 2.8629 2.1791
C5 3.6380 2.4373 1.5447 2.4493 1.5560 2.1969 2.9381 2.2354 3.4008 1.0935 2.2165 1.0972 2.1856
C6 3.6380 2.4373 2.4493 1.5447 1.5560 2.9381 2.1969 3.4008 2.2354 2.2165 1.0935 2.1856 1.0972
H7 2.8658 2.1466 1.0993 3.1259 2.1969 2.9381 3.9621 1.7641 3.7212 2.4451 3.9763 3.0650 2.9437
H8 2.8658 2.1466 3.1259 1.0993 2.9381 2.1969 3.9621 3.7212 1.7641 3.9763 2.4451 2.9437 3.0650
H9 2.7491 2.1738 1.0938 3.3345 2.2354 3.4008 1.7641 3.7212 4.2233 2.7940 4.2496 2.4452 3.9247
H10 2.7491 2.1738 3.3345 1.0938 3.4008 2.2354 3.7212 1.7641 4.2233 4.2496 2.7940 3.9247 2.4452
H11 4.5434 3.3764 2.2134 3.4102 1.0935 2.2165 2.4451 3.9763 2.7940 4.2496 2.7101 1.7662 2.4492
H12 4.5434 3.3764 3.4102 2.2134 2.2165 1.0935 3.9763 2.4451 4.2496 2.7940 2.7101 2.4492 1.7662
H13 4.0327 2.9209 2.1791 2.8629 1.0972 2.1856 3.0650 2.9437 2.4452 3.9247 1.7662 2.4492 3.0687
H14 4.0327 2.9209 2.8629 2.1791 2.1856 1.0972 2.9437 3.0650 3.9247 2.4452 2.4492 1.7662 3.0687
Maximum atom distance is 4.5434Å 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 125.354 O1 C2 C4 125.354
C2 C3 C5 104.769 C2 C4 C6 104.769
C3 C2 C4 109.291 C3 C5 C6 104.351
C4 C6 C5 104.351
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 108.196 C2 C3 H9 110.635
C2 C4 H8 108.196 C2 C4 H10 110.635
C3 C5 H11 112.947 C3 C5 H13 109.978
C4 C6 H12 112.947 C4 C6 H14 109.978
C5 C3 H7 111.265 C5 C3 H9 114.743
C5 C6 H12 112.383 C5 C6 H14 109.712
C6 C4 H8 111.265 C6 C4 H10 114.743
C6 C5 H11 112.383 C6 C5 H13 109.712
H7 C3 H9 107.103 H8 C4 H10 107.103
H11 C5 H13 107.456 H12 C6 H14 107.456

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