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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

mPW1PW91/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1008 -1.1891 0.0099   0.1155 1.1878 0.0099
H2 -0.0850 -1.8297 -0.8545   -0.0623 1.8306 -0.8545
H3 -0.0689 -1.7989 0.8997   -0.0466 1.7996 0.8998
C4 1.5289 -0.6011 -0.0094   1.5363 0.5821 -0.0094
H5 2.0927 -0.9103 -0.8960   2.1038 0.8843 -0.8960
H6 2.1222 -0.9212 0.8535   2.1334 0.8949 0.8535
C7 -2.1667 -0.0181 -0.0066   -2.1663 0.0449 -0.0066
H8 -2.7459 0.8978 -0.0100   -2.7568 -0.8637 -0.0101
H9 -2.7178 -0.9511 -0.0103   -2.7058 0.9847 -0.0103
C10 -0.8322 0.0093 0.0018   -0.8322 0.0011 0.0018
C11 1.3067 0.8834 0.0005   1.2956 -0.8995 0.0005
H12 2.1215 1.5973 0.0001   2.1016 -1.6235 0.0001
C13 0.0083 1.2006 0.0053   -0.0066 -1.2006 0.0052
H14 -0.3936 2.2062 0.0090   -0.4209 -2.2011 0.0090
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 H6 C7 H8 H9 C10 C11 H12 C13 H14
C1 1.0918 1.0920 1.5446 2.2059 2.2067 2.5520 3.5297 2.8287 1.5187 2.3978 3.4421 2.3915 3.4311
H2 1.0918 1.7546 2.1973 2.3641 2.9350 2.8869 3.9029 2.9011 2.1618 3.1668 4.1646 3.1513 4.1388
H3 1.0920 1.7546 2.1941 2.9473 2.3607 2.8972 3.9072 2.9264 2.1583 3.1457 4.1403 3.1310 4.1158
C4 1.5446 2.1973 2.1941 1.0952 1.0950 3.7413 4.5300 4.2611 2.4388 1.5011 2.2770 2.3578 3.4026
H5 2.2059 2.3641 2.9473 1.0952 1.7498 4.4418 5.2408 4.8915 3.1948 2.1539 2.6631 3.1005 4.0882
H6 2.2067 2.9350 2.3607 1.0950 1.7498 4.4665 5.2680 4.9165 3.2124 2.1563 2.6593 3.1130 4.1016
C7 2.5520 2.8869 2.8972 3.7413 4.4418 4.4665 1.0836 1.0837 1.3348 3.5884 4.5824 2.4931 2.8445
H8 3.5297 3.9029 3.9072 4.5300 5.2408 5.2680 1.0836 1.8491 2.1099 4.0526 4.9174 2.7708 2.6917
H9 2.8287 2.9011 2.9264 4.2611 4.8915 4.9165 1.0837 1.8491 2.1161 4.4229 5.4693 3.4730 3.9205
C10 1.5187 2.1618 2.1583 2.4388 3.1948 3.2124 1.3348 2.1099 2.1161 2.3106 3.3536 1.4580 2.2403
C11 2.3978 3.1668 3.1457 1.5011 2.1539 2.1563 3.5884 4.0526 4.4229 2.3106 1.0834 1.3366 2.1543
H12 3.4421 4.1646 4.1403 2.2770 2.6631 2.6593 4.5824 4.9174 5.4693 3.3536 1.0834 2.1502 2.5878
C13 2.3915 3.1513 3.1310 2.3578 3.1005 3.1130 2.4931 2.7708 3.4730 1.4580 1.3366 2.1502 1.0829
H14 3.4311 4.1388 4.1158 3.4026 4.0882 4.1016 2.8445 2.6917 3.9205 2.2403 2.1543 2.5878 1.0829
Maximum atom distance is 5.4693Å 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 103.856 C1 C10 C7 126.730
C1 C10 C13 106.898 C4 C1 C10 105.519
C4 C11 C13 112.245 C7 C10 C13 126.373
C10 C13 C11 111.470
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H5 112.245 C1 C4 H6 112.324
H2 C1 H3 106.920 H2 C1 C4 111.764
H2 C1 C10 110.751 H3 C1 C4 111.491
H3 C1 C10 110.457 C4 C11 H12 122.708
H5 C4 H6 106.055 H5 C4 C11 111.144
H6 C4 C11 111.355 H8 C7 H9 117.118
H8 C7 C10 121.139 H9 C7 C10 121.744
C10 C13 H14 123.015 C11 C13 H14 125.515
H12 C11 C13 125.047

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