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Geometry for C6H8 (3-Methylenecyclopentene) 1A C1

1910171554
InChI=1S/C6H8/c1-6-4-2-3-5-6/h2,4H,1,3,5H2 INChIKey=YWQLRBQGXHZJCF-UHFFFAOYSA-N

BLYP/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1036 -1.2040 0.0002   0.1183 1.2027 0.0002
H2 -0.0754 -1.8422 -0.8888   -0.0528 1.8429 -0.8888
H3 -0.0751 -1.8415 0.8896   -0.0525 1.8423 0.8896
C4 1.5518 -0.6058 -0.0002   1.5591 0.5867 -0.0002
H5 2.1421 -0.9261 -0.8871   2.1533 0.8998 -0.8871
H6 2.1427 -0.9264 0.8863   2.1539 0.9000 0.8863
C7 -2.1973 -0.0200 -0.0001   -2.1969 0.0469 -0.0001
H8 -2.7865 0.9083 -0.0002   -2.7975 -0.8741 -0.0002
H9 -2.7536 -0.9683 -0.0002   -2.7416 1.0020 -0.0002
C10 -0.8428 0.0107 0.0000   -0.8428 -0.0004 0.0000
C11 1.3245 0.8963 0.0000   1.3134 -0.9125 0.0000
H12 2.1487 1.6237 0.0001   2.1286 -1.6499 0.0001
C13 0.0042 1.2128 0.0001   -0.0107 -1.2128 0.0001
H14 -0.4063 2.2322 0.0001   -0.4337 -2.2270 0.0001
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 H6 C7 H8 H9 C10 C11 H12 C13 H14
C1 1.1088 1.1088 1.5669 2.2406 2.2406 2.5877 3.5798 2.8669 1.5399 2.4294 3.4898 2.4189 3.4739
H2 1.1088 1.7784 2.2284 2.3993 2.9849 2.9347 3.9630 2.9540 2.1936 3.2014 4.2129 3.1827 4.1833
H3 1.1088 1.7784 2.2284 2.9851 2.3992 2.9349 3.9630 2.9544 2.1935 3.2009 4.2124 3.1823 4.1828
C4 1.5669 2.2284 2.2284 1.1126 1.1126 3.7946 4.5949 4.3206 2.4726 1.5192 2.3080 2.3880 3.4479
H5 2.2406 2.3993 2.9851 1.1126 1.7735 4.5209 5.3333 4.9756 3.2518 2.1856 2.6998 3.1517 4.1541
H6 2.2406 2.9849 2.3992 1.1126 1.7735 4.5214 5.3338 4.9761 3.2522 2.1856 2.6997 3.1519 4.1544
C7 2.5877 2.9347 2.9349 3.7946 4.5209 4.5214 1.0995 1.0994 1.3549 3.6391 4.6465 2.5232 2.8775
H8 3.5798 3.9630 3.9630 4.5949 5.3333 5.3338 1.0995 1.8769 2.1410 4.1111 4.9868 2.8073 2.7236
H9 2.8669 2.9540 2.9544 4.3206 4.9756 4.9761 1.0994 1.8769 2.1471 4.4842 5.5454 3.5161 3.9690
C10 1.5399 2.1936 2.1935 2.4726 3.2518 3.2522 1.3549 2.1410 2.1471 2.3412 3.3986 1.4705 2.2640
C11 2.4294 3.2014 3.2009 1.5192 2.1856 2.1856 3.6391 4.1111 4.4842 2.3412 1.0993 1.3577 2.1864
H12 3.4898 4.2129 4.2124 2.3080 2.6998 2.6997 4.6465 4.9868 5.5454 3.3986 1.0993 2.1835 2.6264
C13 2.4189 3.1827 3.1823 2.3880 3.1517 3.1519 2.5232 2.8073 3.5161 1.4705 1.3577 2.1835 1.0989
H14 3.4739 4.1833 4.1828 3.4479 4.1541 4.1544 2.8775 2.7236 3.9690 2.2640 2.1864 2.6264 1.0989
Maximum atom distance is 5.5454Å between atoms H9 and H12.
picture of 3-Methylenecyclopentene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 C11 103.841 C1 C10 C7 126.622
C1 C10 C13 106.913 C4 C1 C10 105.474
C4 C11 C13 112.087 C7 C10 C13 126.465
C10 C13 C11 111.684
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H5 112.375 C1 C4 H6 112.377
H2 C1 H3 106.631 H2 C1 C4 111.637
H2 C1 C10 110.777 H3 C1 C4 111.631
H3 C1 C10 110.770 C4 C11 H12 122.827
H5 C4 H6 105.690 H5 C4 C11 111.356
H6 C4 C11 111.361 H8 C7 H9 117.201
H8 C7 C10 121.105 H9 C7 C10 121.695
C10 C13 H14 122.897 C11 C13 H14 125.419
H12 C11 C13 125.086

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