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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

PBEPBE/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 2.2119   2.2119 0.0000 0.0000
C2 0.0000 0.0000 0.9557   0.9557 0.0000 0.0000
C3 0.0000 1.2769 0.0164   0.0164 1.2709 -0.1240
C4 0.0000 -1.2769 0.0164   0.0164 -1.2709 0.1240
C5 0.2931 0.7264 -1.4088   -1.4088 0.7515 0.2211
C6 -0.2931 -0.7264 -1.4088   -1.4088 -0.7515 -0.2211
H7 -1.0065 1.7454 0.0624   0.0624 1.6394 -1.1713
H8 1.0065 -1.7454 0.0624   0.0624 -1.6394 1.1713
H9 0.7385 2.0279 0.3617   0.3617 2.0900 0.5380
H10 -0.7385 -2.0279 0.3617   0.3617 -2.0900 -0.5380
H11 -0.1564 1.3518 -2.2052   -2.2052 1.3302 -0.2870
H12 0.1564 -1.3518 -2.2052   -2.2052 -1.3302 0.2870
H13 1.3879 0.6870 -1.5793   -1.5793 0.8185 1.3146
H14 -1.3879 -0.6870 -1.5793   -1.5793 -0.8185 -1.3146
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2563 2.5399 2.5399 3.7045 3.7045 2.9462 2.9462 2.8427 2.8427 4.6220 4.6220 4.0953 4.0953
C2 1.2563 1.5851 1.5851 2.4909 2.4909 2.2040 2.2040 2.2384 2.2384 3.4413 3.4413 2.9705 2.9705
C3 2.5399 1.5851 2.5538 1.5557 2.4760 1.1112 3.1858 1.1084 3.4038 2.2283 3.4453 2.1956 2.8860
C4 2.5399 1.5851 2.5538 2.4760 1.5557 3.1858 1.1112 3.4038 1.1084 3.4453 2.2283 2.8860 2.1956
C5 3.7045 2.4909 1.5557 2.4760 1.5667 2.2117 2.9637 2.2421 3.4330 1.1078 2.2298 1.1087 2.2028
C6 3.7045 2.4909 2.4760 1.5557 1.5667 2.9637 2.2117 3.4330 2.2421 2.2298 1.1078 2.2028 1.1087
H7 2.9462 2.2040 1.1112 3.1858 2.2117 2.9637 4.0297 1.7929 3.7946 2.4534 4.0109 3.0901 2.9592
H8 2.9462 2.2040 3.1858 1.1112 2.9637 2.2117 4.0297 3.7946 1.7929 4.0109 2.4534 2.9592 3.0901
H9 2.8427 2.2384 1.1084 3.4038 2.2421 3.4330 1.7929 3.7946 4.3163 2.8012 4.2837 2.4469 3.9572
H10 2.8427 2.2384 3.4038 1.1084 3.4330 2.2421 3.7946 1.7929 4.3163 4.2837 2.8012 3.9572 2.4469
H11 4.6220 3.4413 2.2283 3.4453 1.1078 2.2298 2.4534 4.0109 2.8012 4.2837 2.7217 1.7941 2.4627
H12 4.6220 3.4413 3.4453 2.2283 2.2298 1.1078 4.0109 2.4534 4.2837 2.8012 2.7217 2.4627 1.7941
H13 4.0953 2.9705 2.1956 2.8860 1.1087 2.2028 3.0901 2.9592 2.4469 3.9572 1.7941 2.4627 3.0972
H14 4.0953 2.9705 2.8860 2.1956 2.2028 1.1087 2.9592 3.0901 3.9572 2.4469 2.4627 1.7941 3.0972
Maximum atom distance is 4.6220Å 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 126.337 O1 C2 C4 126.337
C2 C3 C5 104.940 C2 C4 C6 104.940
C3 C2 C4 107.326 C3 C5 C6 104.932
C4 C6 C5 104.932
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 108.367 C2 C3 H9 111.172
C2 C4 H8 108.367 C2 C4 H10 111.172
C3 C5 H11 112.481 C3 C5 H13 109.844
C4 C6 H12 112.481 C4 C6 H14 109.844
C5 C3 H7 110.960 C5 C3 H9 113.555
C5 C6 H12 111.821 C5 C6 H14 109.657
C6 C4 H8 110.960 C6 C4 H10 113.555
C6 C5 H11 111.821 C6 C5 H13 109.657
H7 C3 H9 107.758 H8 C4 H10 107.758
H11 C5 H13 108.075 H12 C6 H14 108.075

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