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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

MP2/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0997 -1.1941 0.0030   0.0853 -1.1952 0.0041
H2 -0.0802 -1.8231 -0.8738   -0.1021 -1.8228 -0.8721
H3 -0.0756 -1.8144 0.8868   -0.0976 -1.8126 0.8885
C4 1.5349 -0.6069 -0.0028   1.5275 -0.6253 -0.0020
H5 2.1050 -0.9229 -0.8841   2.0939 -0.9491 -0.8829
H6 2.1135 -0.9261 0.8718   2.1021 -0.9507 0.8730
C7 -2.1786 -0.0181 -0.0023   -2.1787 0.0082 -0.0026
H8 -2.7623 0.8976 -0.0034   -2.7512 0.9308 -0.0046
H9 -2.7300 -0.9534 -0.0034   -2.7414 -0.9204 -0.0029
C10 -0.8340 0.0109 0.0004   -0.8338 0.0209 0.0003
C11 1.3172 0.8864 0.0004   1.3278 0.8705 -0.0002
H12 2.1363 1.6010 0.0002   2.1554 1.5751 -0.0010
C13 0.0085 1.2088 0.0018   0.0231 1.2087 0.0006
H14 -0.3935 2.2187 0.0030   -0.3666 2.2233 0.0009
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 H6 C7 H8 H9 C10 C11 H12 C13 H14
C1 1.0940 1.0940 1.5507 2.2094 2.2095 2.5639 3.5449 2.8400 1.5244 2.4105 3.4583 2.4046 3.4483
H2 1.0940 1.7607 2.2015 2.3634 2.9435 2.9018 3.9183 2.9216 2.1670 3.1715 4.1715 3.1571 4.1477
H3 1.0940 1.7607 2.2008 2.9473 2.3626 2.9052 3.9199 2.9291 2.1663 3.1655 4.1646 3.1513 4.1411
C4 1.5507 2.2015 2.2008 1.0962 1.0962 3.7599 4.5529 4.2791 2.4482 1.5091 2.2883 2.3721 3.4209
H5 2.2094 2.3634 2.9473 1.0962 1.7560 4.4661 5.2707 4.9147 3.2082 2.1626 2.6746 3.1184 4.1109
H6 2.2095 2.9435 2.3626 1.0962 1.7560 4.4734 5.2787 4.9221 3.2133 2.1631 2.6733 3.1219 4.1146
C7 2.5639 2.9018 2.9052 3.7599 4.4661 4.4734 1.0859 1.0858 1.3449 3.6109 4.6086 2.5078 2.8619
H8 3.5449 3.9183 3.9199 4.5529 5.2707 5.2787 1.0859 1.8513 2.1224 4.0795 4.9488 2.7882 2.7123
H9 2.8400 2.9216 2.9291 4.2791 4.9147 4.9221 1.0858 1.8513 2.1272 4.4458 5.4960 3.4893 3.9398
C10 1.5244 2.1670 2.1663 2.4482 3.2082 3.2133 1.3449 2.1224 2.1272 2.3225 3.3691 1.4645 2.2514
C11 2.4105 3.1715 3.1655 1.5091 2.1626 2.1631 3.6109 4.0795 4.4458 2.3225 1.0870 1.3478 2.1683
H12 3.4583 4.1715 4.1646 2.2883 2.6746 2.6733 4.6086 4.9488 5.4960 3.3691 1.0870 2.1636 2.6040
C13 2.4046 3.1571 3.1513 2.3721 3.1184 3.1219 2.5078 2.7882 3.4893 1.4645 1.3478 2.1636 1.0870
H14 3.4483 4.1477 4.1411 3.4209 4.1109 4.1146 2.8619 2.7123 3.9398 2.2514 2.1683 2.6040 1.0870
Maximum atom distance is 5.4960Å 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 103.955 C1 C10 C7 126.538
C1 C10 C13 107.110 C4 C1 C10 105.520
C4 C11 C13 112.136 C7 C10 C13 126.353
C10 C13 C11 111.278
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H5 112.030 C1 C4 H6 112.042
H2 C1 H3 107.164 H2 C1 C4 111.533
H2 C1 C10 110.634 H3 C1 C4 111.473
H3 C1 C10 110.572 C4 C11 H12 122.806
H5 C4 H6 106.439 H5 C4 C11 111.225
H6 C4 C11 111.266 H8 C7 H9 116.964
H8 C7 C10 121.279 H9 C7 C10 121.758
C10 C13 H14 123.179 C11 C13 H14 125.543
H12 C11 C13 125.058

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