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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-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1029 -1.2012 -0.0005   -0.0882 1.2023 -0.0005
H2 0.0724 -1.8318 0.8795   0.0948 1.8307 0.8794
H3 0.0717 -1.8304 -0.8815   0.0941 1.8294 -0.8815
C4 -1.5475 -0.6022 0.0005   -1.5400 0.6211 0.0004
H5 -2.1285 -0.9192 0.8792   -2.1171 0.9452 0.8792
H6 -2.1302 -0.9197 -0.8770   -2.1188 0.9457 -0.8770
C7 2.1857 -0.0197 0.0003   2.1858 -0.0071 0.0003
H8 2.7717 0.8973 0.0006   2.7605 -0.9312 0.0006
H9 2.7400 -0.9561 0.0003   2.7515 0.9225 0.0003
C10 0.8405 0.0106 -0.0001   0.8403 -0.0209 -0.0001
C11 -1.3159 0.8945 -0.0000   -1.3267 -0.8783 -0.0000
H12 -2.1308 1.6148 -0.0003   -2.1504 -1.5886 -0.0003
C13 -0.0046 1.2062 -0.0002   -0.0194 -1.2061 -0.0002
H14 0.4015 2.2153 -0.0004   0.3743 -2.2200 -0.0004
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 H6 C7 H8 H9 C10 C11 H12 C13 H14
C1 1.0967 1.0966 1.5639 2.2264 2.2266 2.5756 3.5591 2.8534 1.5357 2.4214 3.4702 2.4094 3.4535
H2 1.0967 1.7609 2.2155 2.3826 2.9612 2.9194 3.9378 2.9421 2.1812 3.1833 4.1841 3.1637 4.1546
H3 1.0966 1.7609 2.2154 2.9617 2.3828 2.9198 3.9381 2.9431 2.1811 3.1823 4.1829 3.1629 4.1536
C4 1.5639 2.2155 2.2154 1.1002 1.1002 3.7784 4.5720 4.3020 2.4653 1.5144 2.2924 2.3771 3.4258
H5 2.2264 2.3826 2.9617 1.1002 1.7563 4.4938 5.2994 4.9474 3.2331 2.1732 2.6823 3.1308 4.1230
H6 2.2266 2.9612 2.3828 1.1002 1.7563 4.4952 5.3010 4.9487 3.2341 2.1734 2.6818 3.1315 4.1238
C7 2.5756 2.9194 2.9198 3.7784 4.4938 4.4952 1.0883 1.0882 1.3456 3.6190 4.6156 2.5101 2.8598
H8 3.5591 3.9378 3.9381 4.5720 5.2994 5.3010 1.0883 1.8537 2.1251 4.0876 4.9547 2.7935 2.7120
H9 2.8534 2.9421 2.9431 4.3020 4.9474 4.9487 1.0882 1.8537 2.1314 4.4581 5.5076 3.4941 3.9404
C10 1.5357 2.1812 2.1811 2.4653 3.2331 3.2341 1.3456 2.1251 2.1314 2.3304 3.3766 1.4641 2.2479
C11 2.4214 3.1833 3.1823 1.5144 2.1732 2.1734 3.6190 4.0876 4.4581 2.3304 1.0876 1.3478 2.1665
H12 3.4702 4.1841 4.1829 2.2924 2.6823 2.6818 4.6156 4.9547 5.5076 3.3766 1.0876 2.1650 2.6025
C13 2.4094 3.1637 3.1629 2.3771 3.1308 3.1315 2.5101 2.7935 3.4941 1.4641 1.3478 2.1650 1.0877
H14 3.4535 4.1546 4.1536 3.4258 4.1230 4.1238 2.8598 2.7120 3.9404 2.2479 2.1665 2.6025 1.0877
Maximum atom distance is 5.5076Å 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 103.725 C1 C10 C7 126.609
C1 C10 C13 106.846 C4 C1 C10 105.378
C4 C11 C13 112.170 C7 C10 C13 126.545
C10 C13 C11 111.881
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H5 112.209 C1 C4 H6 112.224
H2 C1 H3 106.811 H2 C1 C4 111.556
H2 C1 C10 110.814 H3 C1 C4 111.550
H3 C1 C10 110.806 C4 C11 H12 122.678
H5 C4 H6 105.912 H5 C4 C11 111.457
H6 C4 C11 111.468 H8 C7 H9 116.800
H8 C7 C10 121.287 H9 C7 C10 121.913
C10 C13 H14 122.823 C11 C13 H14 125.296
H12 C11 C13 125.152

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