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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

CCD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.4797 -0.5534 0.0000   -0.8221 -1.3491 0.0000
C2 -0.2769 -0.7590 0.0000   -0.7975 -0.1291 0.0000
C3 0.2981 -2.1584 0.0000   -2.0637 0.6992 0.0000
C4 0.6998 0.3726 0.0000   0.4977 0.6171 0.0000
C5 0.2981 1.6298 0.7453   1.6568 -0.0140 0.7453
C6 0.2981 1.6298 -0.7453   1.6568 -0.0140 -0.7453
H7 -0.5139 -2.8895 0.0000   -2.9346 0.0393 0.0000
H8 0.9313 -2.3053 -0.8844   -2.0888 1.3486 -0.8844
H9 0.9313 -2.3053 0.8844   -2.0888 1.3486 0.8844
H10 1.7545 0.1050 0.0000   0.4334 1.7034 0.0000
H11 -0.6649 1.5952 1.2471   1.4415 -0.9534 1.2471
H12 1.0804 2.1715 1.2706   2.3361 0.6523 1.2706
H13 -0.6649 1.5952 -1.2471   1.4415 -0.9534 -1.2471
H14 1.0804 2.1715 -1.2706   2.3361 0.6523 -1.2706
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2203 2.3952 2.3681 2.9125 2.9125 2.5278 3.1087 3.1087 3.3006 2.6145 3.9490 2.6145 3.9490
C2 1.2203 1.5130 1.4948 2.5676 2.5676 2.1436 2.1524 2.1524 2.2075 2.6922 3.4705 2.6922 3.4705
C3 2.3952 1.5130 2.5627 3.8608 3.8608 1.0926 1.0975 1.0975 2.6914 4.0709 4.5798 4.0709 4.5798
C4 2.3681 1.4948 2.5627 1.5157 1.5157 3.4805 2.8297 2.8297 1.0881 2.2164 2.2350 2.2164 2.2350
C5 2.9125 2.5676 3.8608 1.5157 1.4906 4.6517 4.3060 3.9882 2.2364 1.0865 1.0869 2.2132 2.2292
C6 2.9125 2.5676 3.8608 1.5157 1.4906 4.6517 3.9882 4.3060 2.2364 2.2132 2.2292 1.0865 1.0869
H7 2.5278 2.1436 1.0926 3.4805 4.6517 4.6517 1.7921 1.7921 3.7566 4.6573 5.4562 4.6573 5.4562
H8 3.1087 2.1524 1.0975 2.8297 4.3060 3.9882 1.7921 1.7688 2.6962 4.7228 4.9708 4.2301 4.4960
H9 3.1087 2.1524 1.0975 2.8297 3.9882 4.3060 1.7921 1.7688 2.6962 4.2301 4.4960 4.7228 4.9708
H10 3.3006 2.2075 2.6914 1.0881 2.2364 2.2364 3.7566 2.6962 2.6962 3.1032 2.5178 3.1032 2.5178
H11 2.6145 2.6922 4.0709 2.2164 1.0865 2.2132 4.6573 4.7228 4.2301 3.1032 1.8382 2.4941 3.1172
H12 3.9490 3.4705 4.5798 2.2350 1.0869 2.2292 5.4562 4.9708 4.4960 2.5178 1.8382 3.1172 2.5412
H13 2.6145 2.6922 4.0709 2.2164 2.2132 1.0865 4.6573 4.2301 4.7228 3.1032 2.4941 3.1172 1.8382
H14 3.9490 3.4705 4.5798 2.2350 2.2292 1.0869 5.4562 4.4960 4.9708 2.5178 3.1172 2.5412 1.8382
Maximum atom distance is 5.4562Å 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 122.035 O1 C2 C4 121.101
C2 C4 C5 117.050 C2 C4 C6 117.050
C3 C2 C4 116.864 C4 C5 C6 60.545
C4 C6 C5 60.545 C5 C4 C6 58.909
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 109.660 C2 C3 H8 110.064
C2 C3 H9 110.064 C2 C4 H10 116.558
C4 C5 H11 115.820 C4 C5 H12 117.409
C4 C6 H13 115.820 C4 C6 H14 117.409
C5 C4 H10 117.444 C5 C6 H13 117.504
C5 C6 H14 118.900 C6 C4 H10 117.444
C6 C5 H11 117.504 C6 C5 H12 118.900
H7 C3 H8 109.825 H7 C3 H9 109.825
H8 C3 H9 107.374 H11 C5 H12 115.510
H13 C6 H14 115.510

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