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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

PBEPBE/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1045 -1.1963 0.0006   0.1192 1.1949 0.0006
H2 -0.0753 -1.8308 -0.8837   -0.0527 1.8316 -0.8837
H3 -0.0744 -1.8290 0.8863   -0.0519 1.8297 0.8864
C4 1.5445 -0.6034 -0.0005   1.5518 0.5843 -0.0005
H5 2.1295 -0.9221 -0.8839   2.1407 0.8959 -0.8839
H6 2.1311 -0.9227 0.8815   2.1423 0.8964 0.8816
C7 -2.1904 -0.0208 -0.0003   -2.1899 0.0477 -0.0004
H8 -2.7778 0.9024 -0.0005   -2.7887 -0.8681 -0.0006
H9 -2.7461 -0.9633 -0.0005   -2.7340 0.9970 -0.0006
C10 -0.8370 0.0100 0.0001   -0.8371 0.0003 0.0001
C11 1.3212 0.8906 0.0000   1.3101 -0.9068 0.0000
H12 2.1429 1.6128 -0.0001   2.1229 -1.6391 -0.0001
C13 0.0033 1.2082 0.0003   -0.0115 -1.2081 0.0002
H14 -0.4066 2.2223 0.0004   -0.4339 -2.2171 0.0004
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 H6 C7 H8 H9 C10 C11 H12 C13 H14
C1 1.1031 1.1031 1.5573 2.2267 2.2267 2.5784 3.5654 2.8600 1.5302 2.4156 3.4708 2.4066 3.4565
H2 1.1031 1.7701 2.2159 2.3846 2.9680 2.9206 3.9438 2.9437 2.1794 3.1839 4.1904 3.1659 4.1616
H3 1.1031 1.7701 2.2157 2.9687 2.3844 2.9212 3.9441 2.9452 2.1792 3.1826 4.1890 3.1647 4.1603
C4 1.5573 2.2159 2.2157 1.1064 1.1064 3.7800 4.5771 4.3057 2.4593 1.5106 2.2956 2.3784 3.4338
H5 2.2267 2.3846 2.9687 1.1064 1.7655 4.5004 5.3095 4.9551 3.2327 2.1727 2.6847 3.1369 4.1353
H6 2.2267 2.9680 2.3844 1.1064 1.7655 4.5018 5.3110 4.9565 3.2337 2.1729 2.6845 3.1377 4.1361
C7 2.5784 2.9206 2.9212 3.7800 4.5004 4.5018 1.0942 1.0942 1.3537 3.6278 4.6310 2.5145 2.8658
H8 3.5654 3.9438 3.9441 4.5771 5.3095 5.3110 1.0942 1.8660 2.1361 4.0990 4.9718 2.7979 2.7138
H9 2.8600 2.9437 2.9452 4.3057 4.9551 4.9565 1.0942 1.8660 2.1429 4.4698 5.5262 3.5035 3.9524
C10 1.5302 2.1794 2.1792 2.4593 3.2327 3.2337 1.3537 2.1361 2.1429 2.3309 3.3836 1.4635 2.2537
C11 2.4156 3.1839 3.1826 1.5106 2.1727 2.1729 3.6278 4.0990 4.4698 2.3309 1.0940 1.3555 2.1814
H12 3.4708 4.1904 4.1890 2.2956 2.6847 2.6845 4.6310 4.9718 5.5262 3.3836 1.0940 2.1775 2.6213
C13 2.4066 3.1659 3.1647 2.3784 3.1369 3.1377 2.5145 2.7979 3.5035 1.4635 1.3555 2.1775 1.0938
H14 3.4565 4.1616 4.1603 3.4338 4.1353 4.1361 2.8658 2.7138 3.9524 2.2537 2.1814 2.6213 1.0938
Maximum atom distance is 5.5262Å 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 103.874 C1 C10 C7 126.668
C1 C10 C13 106.984 C4 C1 C10 105.593
C4 C11 C13 112.052 C7 C10 C13 126.348
C10 C13 C11 111.496
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H5 112.318 C1 C4 H6 112.323
H2 C1 H3 106.698 H2 C1 C4 111.660
H2 C1 C10 110.667 H3 C1 C4 111.644
H3 C1 C10 110.650 C4 C11 H12 122.807
H5 C4 H6 105.847 H5 C4 C11 111.309
H6 C4 C11 111.321 H8 C7 H9 117.005
H8 C7 C10 121.170 H9 C7 C10 121.825
C10 C13 H14 122.946 C11 C13 H14 125.558
H12 C11 C13 125.140

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