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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

B3LYP/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0975 -1.2086 0.0009   0.1123 1.2073 0.0008
H2 -0.0757 -1.8263 -0.8855   -0.0532 1.8271 -0.8855
H3 -0.0744 -1.8232 0.8896   -0.0520 1.8240 0.8896
C4 1.5483 -0.6075 -0.0008   1.5556 0.5884 -0.0008
H5 2.1143 -0.9197 -0.8871   2.1255 0.8936 -0.8871
H6 2.1171 -0.9209 0.8832   2.1282 0.8948 0.8832
C7 -2.1806 -0.0166 -0.0004   -2.1802 0.0434 -0.0004
H8 -2.7667 0.8969 -0.0007   -2.7775 -0.8628 -0.0007
H9 -2.7336 -0.9501 -0.0007   -2.7218 0.9837 -0.0007
C10 -0.8433 0.0119 -0.0001   -0.8434 -0.0016 -0.0001
C11 1.3153 0.8970 0.0002   1.3041 -0.9131 0.0002
H12 2.1332 1.6062 0.0004   2.1133 -1.6323 0.0004
C13 0.0100 1.2110 0.0003   -0.0049 -1.2110 0.0004
H14 -0.3972 2.2140 0.0005   -0.4244 -2.2089 0.0005
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 H6 C7 H8 H9 C10 C11 H12 C13 H14
C1 1.0942 1.0942 1.5704 2.2225 2.2226 2.5711 3.5548 2.8429 1.5410 2.4323 3.4738 2.4212 3.4581
H2 1.0942 1.7751 2.2148 2.3703 2.9591 2.9136 3.9295 2.9352 2.1800 3.1836 4.1769 3.1651 4.1488
H3 1.0942 1.7751 2.2145 2.9603 2.3700 2.9141 3.9294 2.9371 2.1796 3.1814 4.1744 3.1630 4.1465
C4 1.5704 2.2148 2.2145 1.0969 1.0969 3.7754 4.5697 4.2956 2.4705 1.5224 2.2897 2.3819 3.4272
H5 2.2225 2.3703 2.9603 1.0969 1.7702 4.4775 5.2830 4.9284 3.2252 2.1739 2.6773 3.1234 4.1128
H6 2.2226 2.9591 2.3700 1.0969 1.7702 4.4798 5.2855 4.9307 3.2271 2.1742 2.6769 3.1248 4.1144
C7 2.5711 2.9136 2.9141 3.7754 4.4775 4.4798 1.0854 1.0851 1.3376 3.6132 4.6089 2.5111 2.8558
H8 3.5548 3.9295 3.9294 4.5697 5.2830 5.2855 1.0854 1.8474 2.1172 4.0820 4.9510 2.7944 2.7109
H9 2.8429 2.9352 2.9371 4.2956 4.9284 4.9307 1.0851 1.8474 2.1211 4.4503 5.4974 3.4926 3.9332
C10 1.5410 2.1800 2.1796 2.4705 3.2252 3.2271 1.3376 2.1172 2.1211 2.3329 3.3766 1.4717 2.2468
C11 2.4323 3.1836 3.1814 1.5224 2.1739 2.1742 3.6132 4.0820 4.4503 2.3329 1.0826 1.3425 2.1603
H12 3.4738 4.1769 4.1744 2.2897 2.6773 2.6769 4.6089 4.9510 5.4974 3.3766 1.0826 2.1596 2.6024
C13 2.4212 3.1651 3.1630 2.3819 3.1234 3.1248 2.5111 2.7944 3.4926 1.4717 1.3425 2.1596 1.0825
H14 3.4581 4.1488 4.1465 3.4272 4.1128 4.1144 2.8558 2.7109 3.9332 2.2468 2.1603 2.6024 1.0825
Maximum atom distance is 5.4974Å 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 103.701 C1 C10 C7 126.404
C1 C10 C13 106.937 C4 C1 C10 105.120
C4 C11 C13 112.334 C7 C10 C13 126.659
C10 C13 C11 111.908
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H5 111.634 C1 C4 H6 111.643
H2 C1 H3 108.420 H2 C1 C4 111.190
H2 C1 C10 110.489 H3 C1 C4 111.163
H3 C1 C10 110.456 C4 C11 H12 122.126
H5 C4 H6 107.589 H5 C4 C11 111.147
H6 C4 C11 111.172 H8 C7 H9 116.670
H8 C7 C10 121.463 H9 C7 C10 121.867
C10 C13 H14 122.463 C11 C13 H14 125.629
H12 C11 C13 125.541

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