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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

B3LYPultrafine/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1022 -1.1963 0.0028   0.1170 1.1949 0.0028
H2 -0.0746 -1.8314 -0.8723   -0.0518 1.8321 -0.8723
H3 -0.0697 -1.8227 0.8852   -0.0471 1.8234 0.8852
C4 1.5407 -0.6017 -0.0027   1.5480 0.5825 -0.0027
H5 2.1172 -0.9177 -0.8832   2.1284 0.8914 -0.8832
H6 2.1254 -0.9207 0.8712   2.1366 0.8942 0.8712
C7 -2.1779 -0.0196 -0.0019   -2.1775 0.0466 -0.0019
H8 -2.7644 0.8955 -0.0027   -2.7753 -0.8611 -0.0027
H9 -2.7328 -0.9540 -0.0033   -2.7208 0.9879 -0.0033
C10 -0.8379 0.0097 0.0007   -0.8379 0.0007 0.0007
C11 1.3118 0.8908 0.0002   1.3006 -0.9070 0.0002
H12 2.1278 1.6080 -0.0000   2.1077 -1.6343 -0.0000
C13 0.0064 1.2055 0.0014   -0.0086 -1.2055 0.0014
H14 -0.4006 2.2126 0.0027   -0.4280 -2.2074 0.0027
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 H6 C7 H8 H9 C10 C11 H12 C13 H14
C1 1.0956 1.0957 1.5566 2.2187 2.2189 2.5659 3.5487 2.8454 1.5291 2.4123 3.4593 2.4037 3.4457
H2 1.0956 1.7575 2.2085 2.3746 2.9511 2.9093 3.9277 2.9311 2.1758 3.1770 4.1761 3.1611 4.1503
H3 1.0957 1.7575 2.2074 2.9544 2.3733 2.9125 3.9291 2.9387 2.1748 3.1710 4.1692 3.1555 4.1439
C4 1.5566 2.2085 2.2074 1.0988 1.0987 3.7639 4.5580 4.2880 2.4559 1.5099 2.2863 2.3707 3.4189
H5 2.2187 2.3746 2.9544 1.0988 1.7543 4.4756 5.2814 4.9293 3.2208 2.1679 2.6757 3.1219 4.1137
H6 2.2189 2.9511 2.3733 1.0987 1.7543 4.4825 5.2889 4.9364 3.2255 2.1684 2.6745 3.1253 4.1173
C7 2.5659 2.9093 2.9125 3.7639 4.4756 4.4825 1.0869 1.0868 1.3404 3.6065 4.6030 2.5044 2.8533
H8 3.5487 3.9277 3.9291 4.5580 5.2814 5.2889 1.0869 1.8498 2.1205 4.0762 4.9438 2.7881 2.7060
H9 2.8454 2.9311 2.9387 4.2880 4.9293 4.9364 1.0868 1.8498 2.1259 4.4455 5.4945 3.4881 3.9328
C10 1.5291 2.1758 2.1748 2.4559 3.2208 3.2255 1.3404 2.1205 2.1259 2.3232 3.3689 1.4638 2.2459
C11 2.4123 3.1770 3.1710 1.5099 2.1679 2.1684 3.6065 4.0762 4.4455 2.3232 1.0863 1.3428 2.1632
H12 3.4593 4.1761 4.1692 2.2863 2.6757 2.6745 4.6030 4.9438 5.4945 3.3689 1.0863 2.1592 2.5996
C13 2.4037 3.1611 3.1555 2.3707 3.1219 3.1253 2.5044 2.7881 3.4881 1.4638 1.3428 2.1592 1.0862
H14 3.4457 4.1503 4.1439 3.4189 4.1137 4.1173 2.8533 2.7060 3.9328 2.2459 2.1632 2.5996 1.0862
Maximum atom distance is 5.4945Å 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 103.738 C1 C10 C7 126.687
C1 C10 C13 106.843 C4 C1 C10 105.478
C4 C11 C13 112.274 C7 C10 C13 126.471
C10 C13 C11 111.666
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H5 112.198 C1 C4 H6 112.214
H2 C1 H3 106.652 H2 C1 C4 111.576
H2 C1 C10 110.908 H3 C1 C4 111.484
H3 C1 C10 110.824 C4 C11 H12 122.592
H5 C4 H6 105.938 H5 C4 C11 111.429
H6 C4 C11 111.476 H8 C7 H9 116.640
H8 C7 C10 121.407 H9 C7 C10 121.953
C10 C13 H14 122.775 C11 C13 H14 125.559
H12 C11 C13 125.134

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