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Geometry for C5H8O (Methyl cyclopropyl ketone) 1A' CS

1910171554
InChI=1S/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3 INChIKey=HVCFCNAITDHQFX-UHFFFAOYSA-N

B3LYP/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.4900 -0.5721 0.0000   -0.2808 -1.5711 0.0000
C2 -0.2811 -0.7628 0.0000   -0.6961 -0.4200 0.0000
C3 0.3031 -2.1616 0.0000   -2.1800 -0.1101 0.0000
C4 0.6918 0.3710 0.0000   0.2338 0.7494 0.0000
C5 0.3031 1.6449 0.7452   1.5582 0.6079 0.7452
C6 0.3031 1.6449 -0.7452   1.5582 0.6079 -0.7452
H7 -0.4978 -2.9024 0.0000   -2.7564 -1.0363 0.0000
H8 0.9403 -2.3048 -0.8812   -2.4408 0.4887 -0.8812
H9 0.9403 -2.3048 0.8812   -2.4408 0.4887 0.8812
H10 1.7435 0.0987 0.0000   -0.2319 1.7308 0.0000
H11 -0.6595 1.6200 1.2462   1.7153 -0.3422 1.2462
H12 1.0964 2.1661 1.2722   1.9204 1.4853 1.2722
H13 -0.6595 1.6200 -1.2462   1.7153 -0.3422 -1.2462
H14 1.0964 2.1661 -1.2722   1.9204 1.4853 -1.2722
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2238 2.3962 2.3769 2.9471 2.9471 2.5327 3.1121 3.1121 3.3023 2.6548 3.9756 2.6548 3.9756
C2 1.2238 1.5159 1.4940 2.5872 2.5872 2.1505 2.1556 2.1556 2.2003 2.7155 3.4777 2.7155 3.4777
C3 2.3962 1.5159 2.5622 3.8787 3.8787 1.0910 1.0969 1.0969 2.6803 4.0964 4.5801 4.0964 4.5801
C4 2.3769 1.4940 2.5622 1.5262 1.5262 3.4828 2.8281 2.8281 1.0863 2.2225 2.2371 2.2225 2.2371
C5 2.9471 2.5872 3.8787 1.5262 1.4904 4.6770 4.3188 4.0031 2.2407 1.0855 1.0857 2.2121 2.2295
C6 2.9471 2.5872 3.8787 1.5262 1.4904 4.6770 4.0031 4.3188 2.2407 2.2121 2.2295 1.0855 1.0857
H7 2.5327 2.1505 1.0910 3.4828 4.6770 4.6770 1.7894 1.7894 3.7457 4.6937 5.4635 4.6937 5.4635
H8 3.1121 2.1556 1.0969 2.8281 4.3188 4.0031 1.7894 1.7625 2.6831 4.7423 4.9650 4.2540 4.4907
H9 3.1121 2.1556 1.0969 2.8281 4.0031 4.3188 1.7894 1.7625 2.6831 4.2540 4.4907 4.7423 4.9650
H10 3.3023 2.2003 2.6803 1.0863 2.2407 2.2407 3.7457 2.6831 2.6831 3.1051 2.5122 3.1051 2.5122
H11 2.6548 2.7155 4.0964 2.2225 1.0855 2.2121 4.6937 4.7423 4.2540 3.1051 1.8391 2.4925 3.1183
H12 3.9756 3.4777 4.5801 2.2371 1.0857 2.2295 5.4635 4.9650 4.4907 2.5122 1.8391 3.1183 2.5444
H13 2.6548 2.7155 4.0964 2.2225 2.2121 1.0855 4.6937 4.2540 4.7423 3.1051 2.4925 3.1183 1.8391
H14 3.9756 3.4777 4.5801 2.2371 2.2295 1.0857 5.4635 4.4907 4.9650 2.5122 3.1183 2.5444 1.8391
Maximum atom distance is 5.4635Å between atoms H7 and H12.
picture of Methyl cyclopropyl ketone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C3 121.633 O1 C2 C4 121.670
C2 C4 C5 117.875 C2 C4 C6 117.875
C3 C2 C4 116.697 C4 C5 C6 60.772
C4 C6 C5 60.772 C5 C4 C6 58.455
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 110.096 C2 C3 H8 110.144
C2 C3 H9 110.144 C2 C4 H10 116.122
C4 C5 H11 115.601 C4 C5 H12 116.849
C4 C6 H13 115.601 C4 C6 H14 116.849
C5 C4 H10 117.114 C5 C6 H13 117.488
C5 C6 H14 119.038 C6 C4 H10 117.114
C6 C5 H11 117.488 C6 C5 H12 119.038
H7 C3 H8 109.746 H7 C3 H9 109.746
H8 C3 H9 106.911 H11 C5 H12 115.783
H13 C6 H14 115.783

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