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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/CEP-121G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1112 -1.1914 0.0002   -0.0851 1.1935 -0.0009
H2 0.0570 -1.8222 0.8830   0.0969 1.8213 0.8813
H3 0.0573 -1.8229 -0.8819   0.0970 1.8204 -0.8836
C4 -1.5601 -0.5782 -0.0002   -1.5471 0.6122 -0.0006
H5 -2.1412 -0.8915 0.8806   -2.1211 0.9389 0.8800
H6 -2.1405 -0.8912 -0.8816   -2.1206 0.9370 -0.8822
C7 2.2090 -0.0225 -0.0001   2.2089 -0.0258 -0.0004
H8 2.8047 0.8893 -0.0002   2.7846 -0.9504 0.0003
H9 2.7546 -0.9647 -0.0002   2.7750 0.9042 -0.0014
C10 0.8503 0.0194 0.0000   0.8497 -0.0380 -0.0000
C11 -1.3183 0.9326 0.0000   -1.3383 -0.9036 0.0010
H12 -2.1296 1.6572 0.0001   -2.1654 -1.6102 0.0018
C13 0.0082 1.2405 0.0001   -0.0189 -1.2403 0.0012
H14 0.4259 2.2443 0.0002   0.3767 -2.2531 0.0022
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 H6 C7 H8 H9 C10 C11 H12 C13 H14
C1 1.0979 1.0979 1.5733 2.2329 2.2329 2.5980 3.5821 2.8747 1.5461 2.4431 3.4912 2.4348 3.4774
H2 1.0979 1.7649 2.2231 2.3871 2.9680 2.9411 3.9601 2.9652 2.1910 3.2031 4.2032 3.1877 4.1776
H3 1.0979 1.7649 2.2232 2.9677 2.3871 2.9409 3.9600 2.9647 2.1911 3.2036 4.2037 3.1882 4.1781
C4 1.5733 2.2231 2.2232 1.1007 1.1007 3.8098 4.6049 4.3320 2.4834 1.5301 2.3068 2.4015 3.4512
H5 2.2329 2.3871 2.9677 1.1007 1.7622 4.5227 5.3300 4.9749 3.2487 2.1863 2.6965 3.1528 4.1471
H6 2.2329 2.9680 2.3871 1.1007 1.7622 4.5221 5.3293 4.9744 3.2483 2.1862 2.6966 3.1525 4.1467
C7 2.5980 2.9411 2.9409 3.8098 4.5227 4.5221 1.0891 1.0888 1.3593 3.6543 4.6524 2.5374 2.8841
H8 3.5821 3.9601 3.9600 4.6049 5.3300 5.3293 1.0891 1.8546 2.1392 4.1232 4.9938 2.8185 2.7377
H9 2.8747 2.9652 2.9647 4.3320 4.9749 4.9744 1.0888 1.8546 2.1436 4.4931 5.5435 3.5221 3.9649
C10 1.5461 2.1910 2.1911 2.4834 3.2487 3.2483 1.3593 2.1392 2.1436 2.3530 3.4003 1.4832 2.2650
C11 2.4431 3.2031 3.2036 1.5301 2.1863 2.1862 3.6543 4.1232 4.4931 2.3530 1.0878 1.3617 2.1823
H12 3.4912 4.2032 4.2037 2.3068 2.6965 2.6966 4.6524 4.9938 5.5435 3.4003 1.0878 2.1781 2.6221
C13 2.4348 3.1877 3.1882 2.4015 3.1528 3.1525 2.5374 2.8185 3.5221 1.4832 1.3617 2.1781 1.0873
H14 3.4774 4.1776 4.1781 3.4512 4.1471 4.1467 2.8841 2.7377 3.9649 2.2650 2.1823 2.6221 1.0873
Maximum atom distance is 5.5435Å 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 103.843 C1 C10 C7 126.684
C1 C10 C13 106.956 C4 C1 C10 105.515
C4 C11 C13 112.159 C7 C10 C13 126.360
C10 C13 C11 111.527
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H5 112.027 C1 C4 H6 112.024
H2 C1 H3 106.981 H2 C1 C4 111.418
H2 C1 C10 110.781 H3 C1 C4 111.425
H3 C1 C10 110.788 C4 C11 H12 122.669
H5 C4 H6 106.350 H5 C4 C11 111.365
H6 C4 C11 111.359 H8 C7 H9 116.764
H8 C7 C10 121.393 H9 C7 C10 121.843
C10 C13 H14 122.817 C11 C13 H14 125.655
H12 C11 C13 125.172

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