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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

PBEPBE/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.3404 -0.8382 0.0000   -0.7706 -1.3804 0.0000
C2 -0.0906 -0.7924 0.0000   -0.7870 -0.1299 0.0000
C3 0.7882 -2.0389 0.0000   -2.0755 0.6858 0.0000
C4 0.6386 0.5104 0.0000   0.4780 0.6632 0.0000
C5 -0.0906 1.6458 0.7555   1.6483 -0.0087 0.7555
C6 -0.0906 1.6458 -0.7555   1.6483 -0.0087 -0.7555
H7 0.1554 -2.9385 0.0000   -2.9426 0.0092 0.0000
H8 1.4424 -2.0378 -0.8920   -2.1069 1.3394 -0.8920
H9 1.4424 -2.0378 0.8920   -2.1069 1.3394 0.8920
H10 1.7286 0.4882 0.0000   0.4017 1.7507 0.0000
H11 -1.0170 1.3294 1.2411   1.3783 -0.9496 1.2411
H12 0.5294 2.3743 1.2812   2.3450 0.6468 1.2812
H13 -1.0170 1.3294 -1.2411   1.3783 -0.9496 -1.2411
H14 0.5294 2.3743 -1.2812   2.3450 0.6468 -1.2812
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2506 2.4438 2.3948 2.8816 2.8816 2.5785 3.1589 3.1589 3.3434 2.5186 3.9317 2.5186 3.9317
C2 1.2506 1.5251 1.4930 2.5526 2.5526 2.1602 2.1672 2.1672 2.2248 2.6269 3.4719 2.6269 3.4719
C3 2.4438 1.5251 2.5536 3.8627 3.8627 1.0999 1.1062 1.1062 2.6964 4.0180 4.6027 4.0180 4.6027
C4 2.3948 1.4930 2.5536 1.5465 1.5465 3.4826 2.8169 2.8169 1.0902 2.2253 2.2644 2.2253 2.2644
C5 2.8816 2.5526 3.8627 1.5465 1.5109 4.6527 4.3166 3.9922 2.2848 1.0928 1.0915 2.2236 2.2501
C6 2.8816 2.5526 3.8627 1.5465 1.5109 4.6527 3.9922 4.3166 2.2848 2.2236 2.2501 1.0928 1.0915
H7 2.5785 2.1602 1.0999 3.4826 4.6527 4.6527 1.8065 1.8065 3.7706 4.5967 5.4779 4.5967 5.4779
H8 3.1589 2.1672 1.1062 2.8169 4.3166 3.9922 1.8065 1.7840 2.6941 4.6836 5.0023 4.1843 4.5223
H9 3.1589 2.1672 1.1062 2.8169 3.9922 4.3166 1.8065 1.7840 2.6941 4.1843 4.5223 4.6836 5.0023
H10 3.3434 2.2248 2.6964 1.0902 2.2848 2.2848 3.7706 2.6941 2.6941 3.1283 2.5762 3.1283 2.5762
H11 2.5186 2.6269 4.0180 2.2253 1.0928 2.2236 4.5967 4.6836 4.1843 3.1283 1.8668 2.4822 3.1377
H12 3.9317 3.4719 4.6027 2.2644 1.0915 2.2501 5.4779 5.0023 4.5223 2.5762 1.8668 3.1377 2.5624
H13 2.5186 2.6269 4.0180 2.2253 2.2236 1.0928 4.5967 4.1843 4.6836 3.1283 2.4822 3.1377 1.8668
H14 3.9317 3.4719 4.6027 2.2644 2.2501 1.0915 5.4779 4.5223 5.0023 2.5762 3.1377 2.5624 1.8668
Maximum atom distance is 5.4779Å 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 123.086 O1 C2 C4 121.335
C2 C4 C5 114.229 C2 C4 C6 114.229
C3 C2 C4 115.579 C4 C5 C6 60.759
C4 C6 C5 60.759 C5 C4 C6 58.483
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 109.697 C2 C3 H8 109.875
C2 C3 H9 109.875 C2 C4 H10 118.072
C4 C5 H11 113.839 C4 C5 H12 117.221
C4 C6 H13 113.839 C4 C6 H14 117.221
C5 C4 H10 119.100 C5 C6 H13 116.386
C5 C6 H14 118.792 C6 C4 H10 119.100
C6 C5 H11 116.386 C6 C5 H12 118.792
H7 C3 H8 109.941 H7 C3 H9 109.941
H8 C3 H9 107.482 H11 C5 H12 117.436
H13 C6 H14 117.436

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