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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

B1B95/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.4661 -0.5383 0.0000   -0.8007 -1.3410 0.0000
C2 -0.2712 -0.7527 0.0000   -0.7899 -0.1270 0.0000
C3 0.2903 -2.1481 0.0000   -2.0571 0.6833 0.0000
C4 0.7085 0.3673 0.0000   0.4922 0.6281 0.0000
C5 0.2903 1.6193 0.7408   1.6450 -0.0148 0.7408
C6 0.2903 1.6193 -0.7408   1.6450 -0.0148 -0.7408
H7 -0.5222 -2.8803 0.0000   -2.9272 0.0205 0.0000
H8 0.9286 -2.2969 -0.8827   -2.0850 1.3381 -0.8827
H9 0.9286 -2.2969 0.8827   -2.0850 1.3381 0.8827
H10 1.7651 0.1043 0.0000   0.4296 1.7152 0.0000
H11 -0.6781 1.5560 1.2356   1.4034 -0.9546 1.2356
H12 1.0683 2.1671 1.2695   2.3275 0.6483 1.2695
H13 -0.6781 1.5560 -1.2356   1.4034 -0.9546 -1.2356
H14 1.0683 2.1671 -1.2695   2.3275 0.6483 -1.2695
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2140 2.3825 2.3556 2.8791 2.8791 2.5250 3.0994 3.0994 3.2945 2.5562 3.9185 2.5562 3.9185
C2 1.2140 1.5041 1.4880 2.5476 2.5476 2.1424 2.1454 2.1454 2.2092 2.6500 3.4541 2.6500 3.4541
C3 2.3825 1.5041 2.5499 3.8395 3.8395 1.0937 1.0994 1.0994 2.6923 4.0230 4.5648 4.0230 4.5648
C4 2.3556 1.4880 2.5499 1.5136 1.5136 3.4730 2.8152 2.8152 1.0889 2.2050 2.2317 2.2050 2.2317
C5 2.8791 2.5476 3.8395 1.5136 1.4815 4.6319 4.2871 3.9704 2.2403 1.0893 1.0886 2.2017 2.2241
C6 2.8791 2.5476 3.8395 1.5136 1.4815 4.6319 3.9704 4.2871 2.2403 2.2017 2.2241 1.0893 1.0886
H7 2.5250 2.1424 1.0937 3.4730 4.6319 4.6319 1.7957 1.7957 3.7603 4.6078 5.4422 4.6078 5.4422
H8 3.0994 2.1454 1.0994 2.8152 4.2871 3.9704 1.7957 1.7653 2.6915 4.6811 4.9576 4.1893 4.4828
H9 3.0994 2.1454 1.0994 2.8152 3.9704 4.2871 1.7957 1.7653 2.6915 4.1893 4.4828 4.6811 4.9576
H10 3.2945 2.2092 2.6923 1.0889 2.2403 2.2403 3.7603 2.6915 2.6915 3.0989 2.5203 3.0989 2.5203
H11 2.5562 2.6500 4.0230 2.2050 1.0893 2.2017 4.6078 4.6811 4.1893 3.0989 1.8505 2.4712 3.1143
H12 3.9185 3.4541 4.5648 2.2317 1.0886 2.2241 5.4422 4.9576 4.4828 2.5203 1.8505 3.1143 2.5390
H13 2.5562 2.6500 4.0230 2.2050 2.2017 1.0893 4.6078 4.1893 4.6811 3.0989 2.4712 3.1143 1.8505
H14 3.9185 3.4541 4.5648 2.2317 2.2241 1.0886 5.4422 4.4828 4.9576 2.5203 3.1143 2.5390 1.8505
Maximum atom distance is 5.4422Å 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 122.085 O1 C2 C4 121.006
C2 C4 C5 116.148 C2 C4 C6 116.148
C3 C2 C4 116.909 C4 C5 C6 60.699
C4 C6 C5 60.699 C5 C4 C6 58.601
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 110.107 C2 C3 H8 110.013
C2 C3 H9 110.013 C2 C4 H10 117.198
C4 C5 H11 114.827 C4 C5 H12 117.158
C4 C6 H13 114.827 C4 C6 H14 117.158
C5 C4 H10 117.898 C5 C6 H13 117.018
C5 C6 H14 119.059 C6 C4 H10 117.898
C6 C5 H11 117.018 C6 C5 H12 119.059
H7 C3 H8 109.924 H7 C3 H9 109.924
H8 C3 H9 106.806 H11 C5 H12 116.358
H13 C6 H14 116.358

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