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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

LSDA/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0991 -1.1926 0.0005   0.1138 1.1912 0.0005
H2 -0.0806 -1.8169 -0.8921   -0.0582 1.8178 -0.8921
H3 -0.0798 -1.8153 0.8945   -0.0573 1.8161 0.8945
C4 1.5340 -0.6019 -0.0005   1.5413 0.5829 -0.0005
H5 2.1102 -0.9190 -0.8913   2.1214 0.8928 -0.8913
H6 2.1117 -0.9195 0.8891   2.1229 0.8933 0.8891
C7 -2.1702 -0.0184 -0.0003   -2.1698 0.0453 -0.0003
H8 -2.7580 0.9052 -0.0004   -2.7690 -0.8710 -0.0005
H9 -2.7253 -0.9618 -0.0004   -2.7132 0.9954 -0.0004
C10 -0.8326 0.0118 0.0001   -0.8327 -0.0015 0.0001
C11 1.3126 0.8855 -0.0000   1.3015 -0.9017 -0.0000
H12 2.1395 1.5995 -0.0001   2.1196 -1.6258 -0.0001
C13 0.0057 1.2016 0.0002   -0.0092 -1.2015 0.0002
H14 -0.4085 2.2125 0.0004   -0.4359 -2.2073 0.0003
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 H6 C7 H8 H9 C10 C11 H12 C13 H14
C1 1.1040 1.1041 1.5517 2.2169 2.2169 2.5550 3.5445 2.8338 1.5227 2.4064 3.4582 2.3959 3.4427
H2 1.1040 1.7866 2.2087 2.3677 2.9639 2.8976 3.9209 2.9190 2.1693 3.1686 4.1709 3.1488 4.1401
H3 1.1041 1.7866 2.2085 2.9645 2.3675 2.8981 3.9211 2.9203 2.1691 3.1675 4.1697 3.1478 4.1389
C4 1.5517 2.2087 2.2085 1.1073 1.1072 3.7499 4.5489 4.2745 2.4449 1.5039 2.2832 2.3640 3.4197
H5 2.2169 2.3677 2.9645 1.1073 1.7804 4.4639 5.2745 4.9170 3.2126 2.1649 2.6716 3.1178 4.1164
H6 2.2169 2.9639 2.3675 1.1072 1.7804 4.4652 5.2759 4.9183 3.2135 2.1650 2.6715 3.1184 4.1171
C7 2.5550 2.8976 2.8981 3.7499 4.4639 4.4652 1.0948 1.0946 1.3379 3.5982 4.6034 2.4945 2.8426
H8 3.5445 3.9209 3.9211 4.5489 5.2745 5.2759 1.0948 1.8673 2.1225 4.0706 4.9465 2.7795 2.6886
H9 2.8338 2.9190 2.9203 4.2745 4.9170 4.9183 1.0946 1.8673 2.1284 4.4404 5.4979 3.4840 3.9298
C10 1.5227 2.1693 2.1691 2.4449 3.2126 3.2135 1.3379 2.1225 2.1284 2.3163 3.3697 1.4554 2.2412
C11 2.4064 3.1686 3.1675 1.5039 2.1649 2.1650 3.5982 4.0706 4.4404 2.3163 1.0925 1.3446 2.1733
H12 3.4582 4.1709 4.1697 2.2832 2.6716 2.6715 4.6034 4.9465 5.4979 3.3697 1.0925 2.1707 2.6208
C13 2.3959 3.1488 3.1478 2.3640 3.1178 3.1184 2.4945 2.7795 3.4840 1.4554 1.3446 2.1707 1.0925
H14 3.4427 4.1401 4.1389 3.4197 4.1164 4.1171 2.8426 2.6886 3.9298 2.2412 2.1733 2.6208 1.0925
Maximum atom distance is 5.4979Å 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 103.905 C1 C10 C7 126.432
C1 C10 C13 107.106 C4 C1 C10 105.354
C4 C11 C13 112.061 C7 C10 C13 126.462
C10 C13 C11 111.573
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H5 111.883 C1 C4 H6 111.889
H2 C1 H3 108.016 H2 C1 C4 111.424
H2 C1 C10 110.333 H3 C1 C4 111.409
H3 C1 C10 110.317 C4 C11 H12 122.338
H5 C4 H6 107.023 H5 C4 C11 111.104
H6 C4 C11 111.117 H8 C7 H9 117.056
H8 C7 C10 121.176 H9 C7 C10 121.768
C10 C13 H14 122.553 C11 C13 H14 125.874
H12 C11 C13 125.601

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