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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/CEP-121G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1103 -1.1680 0.1723   -0.1356 -1.1653 0.1728
H2 -0.1764 -2.0074 -0.4702   0.1332 -2.0110 -0.4691
H3 0.0967 -1.5151 1.2138   -0.1300 -1.5120 1.2145
C4 1.5156 -0.5912 -0.1614   -1.5279 -0.5584 -0.1619
H5 1.7994 -0.8159 -1.1998   -1.8161 -0.7775 -1.2003
H6 2.3034 -0.9938 0.4865   -2.3246 -0.9435 0.4859
C7 -2.1819 -0.0205 -0.1084   2.1810 -0.0677 -0.1073
H8 -2.7707 0.8915 -0.1762   2.7894 0.8314 -0.1753
H9 -2.7175 -0.9658 -0.1539   2.6961 -1.0244 -0.1520
C10 -0.8367 0.0229 0.0358   0.8370 0.0048 0.0362
C11 1.3200 0.9078 0.0106   -1.3001 0.9361 0.0095
H12 2.1407 1.6230 0.0056   -2.1052 1.6689 0.0037
C13 0.0033 1.2340 0.0863   0.0233 1.2338 0.0857
H14 -0.3974 2.2438 0.1539   0.4457 2.2348 0.1529
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 H6 C7 H8 H9 C10 C11 H12 C13 H14
C1 1.0952 1.0979 1.5553 2.2045 2.2224 2.5787 3.5585 2.8537 1.5276 2.4080 3.4555 2.4059 3.4495
H2 1.0952 1.7756 2.2279 2.4199 2.8447 2.8462 3.9014 2.7645 2.1941 3.3119 4.3331 3.2937 4.3025
H3 1.0979 1.7756 2.1812 3.0354 2.3812 3.0289 3.9932 3.1768 2.1504 2.9689 3.9351 2.9728 3.9366
C4 1.5553 2.2279 2.1812 1.0997 1.0966 3.7417 4.5355 4.2496 2.4391 1.5215 2.3068 2.3832 3.4346
H5 2.2045 2.4199 3.0354 1.0997 1.7690 4.2042 4.9849 4.6389 3.0298 2.1602 2.7419 3.0137 4.0026
H6 2.2224 2.8447 2.3812 1.0966 1.7690 4.6281 5.4534 5.0617 3.3312 2.1931 2.6656 3.2270 4.2293
C7 2.5787 2.8462 3.0289 3.7417 4.2042 4.6281 1.0877 1.0874 1.3536 3.6248 4.6259 2.5272 2.8949
H8 3.5585 3.9014 3.9932 4.5355 4.9849 5.4534 1.0877 1.8582 2.1307 4.0949 4.9689 2.8073 2.7514
H9 2.8537 2.7645 3.1768 4.2496 4.6389 5.0617 1.0874 1.8582 2.1333 4.4541 5.5073 3.5071 3.9723
C10 1.5276 2.1941 2.1504 2.4391 3.0298 3.3312 1.3536 2.1307 2.1333 2.3313 3.3803 1.4748 2.2671
C11 2.4080 3.3119 2.9689 1.5215 2.1602 2.1931 3.6248 4.0949 4.4541 2.3313 1.0887 1.3586 2.1805
H12 3.4555 4.3331 3.9351 2.3068 2.7419 2.6656 4.6259 4.9689 5.5073 3.3803 1.0887 2.1741 2.6171
C13 2.4059 3.2937 2.9728 2.3832 3.0137 3.2270 2.5272 2.8073 3.5071 1.4748 1.3586 2.1741 1.0885
H14 3.4495 4.3025 3.9366 3.4346 4.0026 4.2293 2.8949 2.7514 3.9723 2.2671 2.1805 2.6171 1.0885
Maximum atom distance is 5.5073Å 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 103.001 C1 C10 C7 126.913
C1 C10 C13 106.502 C4 C1 C10 104.587
C4 C11 C13 111.559 C7 C10 C13 126.585
C10 C13 C11 110.667
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H5 111.102 C1 C4 H6 112.720
H2 C1 H3 108.117 H2 C1 C4 113.260
H2 C1 C10 112.508 H3 C1 C4 109.384
H3 C1 C10 108.876 C4 C11 H12 123.355
H5 C4 H6 107.305 H5 C4 C11 109.955
H6 C4 C11 112.782 H8 C7 H9 117.368
H8 C7 C10 121.178 H9 C7 C10 121.453
C10 C13 H14 123.665 C11 C13 H14 125.657
H12 C11 C13 124.972

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