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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

B97D3/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.4969 -0.5701 0.0000   -0.2725 -1.5784 0.0000
C2 -0.2891 -0.7593 0.0000   -0.6898 -0.4293 0.0000
C3 0.3069 -2.1555 0.0000   -2.1743 -0.1121 0.0000
C4 0.6904 0.3679 0.0000   0.2287 0.7481 0.0000
C5 0.3069 1.6409 0.7434   1.5516 0.6158 0.7434
C6 0.3069 1.6409 -0.7434   1.5516 0.6158 -0.7434
H7 -0.4861 -2.9059 0.0000   -2.7588 -1.0343 0.0000
H8 0.9473 -2.2902 -0.8816   -2.4293 0.4906 -0.8816
H9 0.9473 -2.2902 0.8816   -2.4293 0.4906 0.8816
H10 1.7418 0.0933 0.0000   -0.2424 1.7273 0.0000
H11 -0.6571 1.6152 1.2425   1.7112 -0.3352 1.2425
H12 1.1036 2.1569 1.2708   1.9053 1.4967 1.2708
H13 -0.6571 1.6152 -1.2425   1.7112 -0.3352 -1.2425
H14 1.1036 2.1569 -1.2708   1.9053 1.4967 -1.2708
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2225 2.4015 2.3799 2.9487 2.9487 2.5451 3.1161 3.1161 3.3059 2.6504 3.9767 2.6504 3.9767
C2 1.2225 1.5181 1.4933 2.5824 2.5824 2.1557 2.1563 2.1563 2.2026 2.7050 3.4726 2.7050 3.4726
C3 2.4015 1.5181 2.5523 3.8685 3.8685 1.0918 1.0979 1.0979 2.6676 4.0855 4.5658 4.0855 4.5658
C4 2.3799 1.4933 2.5523 1.5233 1.5233 3.4788 2.8122 2.8122 1.0866 2.2170 2.2330 2.2170 2.2330
C5 2.9487 2.5824 3.8685 1.5233 1.4868 4.6749 4.3017 3.9853 2.2375 1.0858 1.0859 2.2076 2.2267
C6 2.9487 2.5824 3.8685 1.5233 1.4868 4.6749 3.9853 4.3017 2.2375 2.2076 2.2267 1.0858 1.0859
H7 2.5451 2.1557 1.0918 3.4788 4.6749 4.6749 1.7919 1.7919 3.7362 4.6919 5.4566 4.6919 5.4566
H8 3.1161 2.1563 1.0979 2.8122 4.3017 3.9853 1.7919 1.7632 2.6626 4.7263 4.9431 4.2375 4.4669
H9 3.1161 2.1563 1.0979 2.8122 3.9853 4.3017 1.7919 1.7632 2.6626 4.2375 4.4669 4.7263 4.9431
H10 3.3059 2.2026 2.6676 1.0866 2.2375 2.2375 3.7362 2.6626 2.6626 3.1007 2.5061 3.1007 2.5061
H11 2.6504 2.7050 4.0855 2.2170 1.0858 2.2076 4.6919 4.7263 4.2375 3.1007 1.8423 2.4850 3.1161
H12 3.9767 3.4726 4.5658 2.2330 1.0859 2.2267 5.4566 4.9431 4.4669 2.5061 1.8423 3.1161 2.5416
H13 2.6504 2.7050 4.0855 2.2170 2.2076 1.0858 4.6919 4.2375 4.7263 3.1007 2.4850 3.1161 1.8423
H14 3.9767 3.4726 4.5658 2.2330 2.2267 1.0859 5.4566 4.4669 4.9431 2.5061 3.1161 2.5416 1.8423
Maximum atom distance is 5.4566Å 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 122.018 O1 C2 C4 122.088
C2 C4 C5 117.754 C2 C4 C6 117.754
C3 C2 C4 115.894 C4 C5 C6 60.788
C4 C6 C5 60.788 C5 C4 C6 58.423
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 110.304 C2 C3 H8 109.989
C2 C3 H9 109.989 C2 C4 H10 116.355
C4 C5 H11 115.344 C4 C5 H12 116.710
C4 C6 H13 115.344 C4 C6 H14 116.710
C5 C4 H10 117.050 C5 C6 H13 117.363
C5 C6 H14 119.057 C6 C4 H10 117.050
C6 C5 H11 117.363 C6 C5 H12 119.057
H7 C3 H8 109.836 H7 C3 H9 109.836
H8 C3 H9 106.826 H11 C5 H12 116.064
H13 C6 H14 116.064

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