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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

LSDA/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 2.1180   2.1058 0.2266 0.0000
C2 0.0000 0.0000 0.9115   0.9062 0.0975 0.0000
C3 0.0000 1.2214 0.0240   -0.1068 1.2170 0.0000
C4 0.0000 -1.2214 0.0240   0.1546 -1.2118 0.0000
C5 0.3099 0.6960 -1.3620   -1.4286 0.5463 0.3099
C6 -0.3099 -0.6960 -1.3620   -1.2797 -0.8377 -0.3099
H7 -1.0233 1.6394 0.0692   -0.1066 1.6374 -1.0233
H8 1.0233 -1.6394 0.0692   0.2442 -1.6226 1.0233
H9 0.6736 1.9949 0.4187   0.2028 2.0282 0.6736
H10 -0.6736 -1.9949 0.4187   0.6297 -1.9386 -0.6736
H11 -0.0677 1.3356 -2.1717   -2.3022 1.0956 -0.0677
H12 0.0677 -1.3356 -2.1717   -2.0163 -1.5603 0.0677
H13 1.4022 0.6132 -1.4948   -1.5518 0.4497 1.4022
H14 -1.4022 -0.6132 -1.4948   -1.4206 -0.7696 -1.4022
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2065 2.4241 2.4241 3.5624 3.5624 2.8164 2.8164 2.7057 2.7057 4.4933 4.4933 3.9235 3.9235
C2 1.2065 1.5098 1.5098 2.3977 2.3977 2.1081 2.1081 2.1624 2.1624 3.3607 3.3607 2.8517 2.8517
C3 2.4241 1.5098 2.4428 1.5143 2.3861 1.1063 3.0386 1.0990 3.3097 2.1998 3.3711 2.1547 2.7638
C4 2.4241 1.5098 2.4428 2.3861 1.5143 3.0386 1.1063 3.3097 1.0990 3.3711 2.1998 2.7638 2.1547
C5 3.5624 2.3977 1.5143 2.3861 1.5237 2.1715 2.8304 2.2338 3.3732 1.0988 2.2004 1.1035 2.1594
C6 3.5624 2.3977 2.3861 1.5143 1.5237 2.8304 2.1715 3.3732 2.2338 2.2004 1.0988 2.1594 1.1035
H7 2.8164 2.1081 1.1063 3.0386 2.1715 2.8304 3.8651 1.7686 3.6677 2.4550 3.8811 3.0630 2.7683
H8 2.8164 2.1081 3.0386 1.1063 2.8304 2.1715 3.8651 3.6677 1.7686 3.8811 2.4550 2.7683 3.0630
H9 2.7057 2.1624 1.0990 3.3097 2.2338 3.3732 1.7686 3.6677 4.2111 2.7738 4.2626 2.4700 3.8435
H10 2.7057 2.1624 3.3097 1.0990 3.3732 2.2338 3.6677 1.7686 4.2111 4.2626 2.7738 3.8435 2.4700
H11 4.4933 3.3607 2.1998 3.3711 1.0988 2.2004 2.4550 3.8811 2.7738 4.2626 2.6747 1.7722 2.4571
H12 4.4933 3.3607 3.3711 2.1998 2.2004 1.0988 3.8811 2.4550 4.2626 2.7738 2.6747 2.4571 1.7722
H13 3.9235 2.8517 2.1547 2.7638 1.1035 2.1594 3.0630 2.7683 2.4700 3.8435 1.7722 2.4571 3.0608
H14 3.9235 2.8517 2.7638 2.1547 2.1594 1.1035 2.7683 3.0630 3.8435 2.4700 2.4571 1.7722 3.0608
Maximum atom distance is 4.4933Å 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 126.001 O1 C2 C4 126.001
C2 C3 C5 104.910 C2 C4 C6 104.910
C3 C2 C4 107.998 C3 C5 C6 103.518
C4 C6 C5 103.518
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 106.359 C2 C3 H9 110.995
C2 C4 H8 106.359 C2 C4 H10 110.995
C3 C5 H11 113.717 C3 C5 H13 109.800
C4 C6 H12 113.717 C4 C6 H14 109.800
C5 C3 H7 110.959 C5 C3 H9 116.579
C5 C6 H12 113.082 C5 C6 H14 109.514
C6 C4 H8 110.959 C6 C4 H10 116.579
C6 C5 H11 113.082 C6 C5 H13 109.514
H7 C3 H9 106.645 H8 C4 H10 106.645
H11 C5 H13 107.166 H12 C6 H14 107.166

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