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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

HF/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0976 -1.1934 0.0382   0.0827 -1.1945 0.0385
H2 -0.1057 -1.8672 -0.7832   -0.1289 -1.8659 -0.7826
H3 -0.0445 -1.7521 0.9543   -0.0662 -1.7512 0.9548
C4 1.5244 -0.6038 -0.0363   1.5167 -0.6227 -0.0362
H5 2.0382 -0.8937 -0.9470   2.0268 -0.9193 -0.9468
H6 2.1477 -0.9322 0.7879   2.1359 -0.9587 0.7881
C7 -2.1547 -0.0147 -0.0260   -2.1547 0.0121 -0.0259
H8 -2.7275 0.8937 -0.0400   -2.7162 0.9276 -0.0402
H9 -2.7038 -0.9377 -0.0404   -2.7153 -0.9040 -0.0400
C10 -0.8354 0.0070 0.0075   -0.8352 0.0174 0.0075
C11 1.2972 0.8846 0.0011   1.3081 0.8683 0.0008
H12 2.1048 1.5915 -0.0005   2.1245 1.5652 -0.0010
C13 0.0160 1.2032 0.0209   0.0309 1.2029 0.0206
H14 -0.3787 2.2004 0.0370   -0.3513 2.2050 0.0364
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 H6 C7 H8 H9 C10 C11 H12 C13 H14
C1 1.0816 1.0824 1.5457 2.1969 2.1984 2.5429 3.5133 2.8141 1.5206 2.3997 3.4332 2.3981 3.4271
H2 1.0816 1.7424 2.1934 2.3601 2.9017 2.8642 3.8793 2.8576 2.1610 3.1867 4.1787 3.1762 4.1584
H3 1.0824 1.7424 2.1821 2.9477 2.3463 2.9039 3.8972 2.9538 2.1487 3.1082 4.0879 3.0998 4.0713
C4 1.5457 2.1934 2.1821 1.0851 1.0843 3.7260 4.5079 4.2414 2.4379 1.5060 2.2710 2.3545 3.3897
H5 2.1969 2.3601 2.9477 1.0851 1.7387 4.3819 5.1700 4.8281 3.1590 2.1471 2.6602 3.0697 4.0476
H6 2.1984 2.9017 2.3463 1.0843 1.7387 4.4738 5.2713 4.9217 3.2233 2.1548 2.6444 3.1133 4.0939
C7 2.5429 2.8642 2.9039 3.7260 4.3819 4.4738 1.0740 1.0741 1.3199 3.5672 4.5524 2.4894 2.8399
H8 3.5133 3.8793 3.8972 4.5079 5.1700 5.2713 1.0740 1.8316 2.0901 4.0249 4.8826 2.7615 2.6889
H9 2.8141 2.8576 2.9538 4.2414 4.8281 4.9217 1.0741 1.8316 2.0943 4.3966 5.4334 3.4619 3.9064
C10 1.5206 2.1610 2.1487 2.4379 3.1590 3.2233 1.3199 2.0901 2.0943 2.3061 3.3400 1.4683 2.2406
C11 2.3997 3.1867 3.1082 1.5060 2.1471 2.1548 3.5672 4.0249 4.3966 2.3061 1.0734 1.3204 2.1310
H12 3.4332 4.1787 4.0879 2.2710 2.6602 2.6444 4.5524 4.8826 5.4334 3.3400 1.0734 2.1248 2.5574
C13 2.3981 3.1762 3.0998 2.3545 3.0697 3.1133 2.4894 2.7615 3.4619 1.4683 1.3204 2.1248 1.0726
H14 3.4271 4.1584 4.0713 3.3897 4.0476 4.0939 2.8399 2.6889 3.9064 2.2406 2.1310 2.5574 1.0726
Maximum atom distance is 5.4334Å 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 103.683 C1 C10 C7 126.924
C1 C10 C13 106.691 C4 C1 C10 105.320
C4 C11 C13 112.660 C7 C10 C13 126.384
C10 C13 C11 111.461
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H5 112.062 C1 C4 H6 112.235
H2 C1 H3 107.251 H2 C1 C4 111.991
H2 C1 C10 111.169 H3 C1 C4 111.029
H3 C1 C10 110.127 C4 C11 H12 122.503
H5 C4 H6 106.547 H5 C4 C11 110.878
H6 C4 C11 111.546 H8 C7 H9 117.003
H8 C7 C10 121.298 H9 C7 C10 121.699
C10 C13 H14 122.973 C11 C13 H14 125.564
H12 C11 C13 124.834

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