return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C5H8O (Cyclopentanone) 1A C2

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

BLYP/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 2.1523   2.1417 0.2138 0.0000
C2 0.0000 0.0000 0.9341   0.9295 0.0928 0.0000
C3 0.0000 1.2510 0.0306   -0.0938 1.2479 0.0000
C4 0.0000 -1.2510 0.0306   0.1547 -1.2418 0.0000
C5 0.2918 0.7220 -1.3920   -1.4568 0.5801 0.2918
C6 -0.2918 -0.7220 -1.3920   -1.3134 -0.8567 -0.2918
H7 -1.0068 1.6963 0.0935   -0.0755 1.6972 -1.0068
H8 1.0068 -1.6963 0.0935   0.2615 -1.6787 1.0068
H9 0.7052 2.0018 0.4074   0.2065 2.0324 0.7052
H10 -0.7052 -2.0018 0.4074   0.6042 -1.9515 -0.7052
H11 -0.1391 1.3486 -2.1822   -2.3054 1.1252 -0.1391
H12 0.1391 -1.3486 -2.1822   -2.0375 -1.5587 0.1391
H13 1.3782 0.6835 -1.5617   -1.6218 0.5250 1.3782
H14 -1.3782 -0.6835 -1.5617   -1.4861 -0.8353 -1.3782
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2182 2.4631 2.4631 3.6289 3.6289 2.8513 2.8513 2.7476 2.7476 4.5416 4.5416 4.0200 4.0200
C2 1.2182 1.5432 1.5432 2.4530 2.4530 2.1443 2.1443 2.1868 2.1868 3.3985 3.3985 2.9318 2.9318
C3 2.4631 1.5432 2.5021 1.5456 2.4498 1.1027 3.1152 1.0968 3.3497 2.2193 3.4168 2.1810 2.8596
C4 2.4631 1.5432 2.5021 2.4498 1.5456 3.1152 1.1027 3.3497 1.0968 3.4168 2.2193 2.8596 2.1810
C5 3.6289 2.4530 1.5456 2.4498 1.5574 2.2006 2.9268 2.2465 3.4133 1.0967 2.2215 1.1002 2.1893
C6 3.6289 2.4530 2.4498 1.5456 1.5574 2.9268 2.2006 3.4133 2.2465 2.2215 1.0967 2.1893 1.1002
H7 2.8513 2.1443 1.1027 3.1152 2.2006 2.9268 3.9453 1.7672 3.7237 2.4603 3.9704 3.0747 2.9225
H8 2.8513 2.1443 3.1152 1.1027 2.9268 2.2006 3.9453 3.7237 1.7672 3.9704 2.4603 2.9225 3.0747
H9 2.7476 2.1868 1.0968 3.3497 2.2465 3.4133 1.7672 3.7237 4.2448 2.8010 4.2723 2.4633 3.9280
H10 2.7476 2.1868 3.3497 1.0968 3.4133 2.2465 3.7237 1.7672 4.2448 4.2723 2.8010 3.9280 2.4633
H11 4.5416 3.3985 2.2193 3.4168 1.0967 2.2215 2.4603 3.9704 2.8010 4.2723 2.7116 1.7690 2.4597
H12 4.5416 3.3985 3.4168 2.2193 2.2215 1.0967 3.9704 2.4603 4.2723 2.8010 2.7116 2.4597 1.7690
H13 4.0200 2.9318 2.1810 2.8596 1.1002 2.1893 3.0747 2.9225 2.4633 3.9280 1.7690 2.4597 3.0768
H14 4.0200 2.9318 2.8596 2.1810 2.1893 1.1002 2.9225 3.0747 3.9280 2.4633 2.4597 1.7690 3.0768
Maximum atom distance is 4.5416Å 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 125.838 O1 C2 C4 125.838
C2 C3 C5 105.154 C2 C4 C6 105.154
C3 C2 C4 108.323 C3 C5 C6 104.277
C4 C6 C5 104.277
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.097 C2 C3 H9 110.719
C2 C4 H8 107.097 C2 C4 H10 110.719
C3 C5 H11 113.167 C3 C5 H13 109.897
C4 C6 H12 113.167 C4 C6 H14 109.897
C5 C3 H7 111.293 C5 C3 H9 115.411
C5 C6 H12 112.490 C5 C6 H14 109.733
C6 C4 H8 111.293 C6 C4 H10 115.411
C6 C5 H11 112.490 C6 C5 H13 109.733
H7 C3 H9 106.920 H8 C4 H10 106.920
H11 C5 H13 107.265 H12 C6 H14 107.265

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