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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

mPW1PW91/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1009 -1.1886 0.0121   0.1153 1.1872 0.0120
H2 -0.0862 -1.8345 -0.8483   -0.0639 1.8354 -0.8483
H3 -0.0666 -1.7970 0.9036   -0.0447 1.7976 0.9036
C4 1.5290 -0.6011 -0.0115   1.5362 0.5825 -0.0115
H5 2.0904 -0.9101 -0.9000   2.1013 0.8846 -0.9000
H6 2.1264 -0.9234 0.8479   2.1375 0.8976 0.8479
C7 -2.1666 -0.0183 -0.0081   -2.1662 0.0446 -0.0081
H8 -2.7498 0.8960 -0.0123   -2.7605 -0.8625 -0.0123
H9 -2.7196 -0.9511 -0.0126   -2.7078 0.9841 -0.0126
C10 -0.8323 0.0097 0.0022   -0.8324 0.0004 0.0023
C11 1.3068 0.8834 0.0006   1.2960 -0.8992 0.0007
H12 2.1222 1.5979 0.0001   2.1026 -1.6235 0.0001
C13 0.0083 1.2006 0.0064   -0.0063 -1.2006 0.0064
H14 -0.3930 2.2074 0.0110   -0.4197 -2.2025 0.0111
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 H6 C7 H8 H9 C10 C11 H12 C13 H14
C1 1.0920 1.0923 1.5444 2.2063 2.2072 2.5517 3.5316 2.8305 1.5188 2.3974 3.4424 2.3910 3.4317
H2 1.0920 1.7525 2.1978 2.3653 2.9330 2.8866 3.9050 2.9006 2.1636 3.1698 4.1687 3.1546 4.1436
H3 1.0923 1.7525 2.1939 2.9482 2.3612 2.8992 3.9103 2.9315 2.1594 3.1442 4.1391 3.1299 4.1156
C4 1.5444 2.1978 2.1939 1.0955 1.0952 3.7413 4.5331 4.2630 2.4390 1.5010 2.2776 2.3577 3.4032
H5 2.2063 2.3653 2.9482 1.0955 1.7483 4.4399 5.2419 4.8914 3.1941 2.1545 2.6648 3.1003 4.0885
H6 2.2072 2.9330 2.3612 1.0952 1.7483 4.4702 5.2752 4.9219 3.2156 2.1574 2.6600 3.1155 4.1049
C7 2.5517 2.8866 2.8992 3.7413 4.4399 4.4702 1.0844 1.0845 1.3346 3.5885 4.5832 2.4932 2.8460
H8 3.5316 3.9050 3.9103 4.5331 5.2419 5.2752 1.0844 1.8474 2.1125 4.0566 4.9223 2.7749 2.6972
H9 2.8305 2.9006 2.9315 4.2630 4.8914 4.9219 1.0845 1.8474 2.1178 4.4246 5.4718 3.4745 3.9230
C10 1.5188 2.1636 2.1594 2.4390 3.1941 3.2156 1.3346 2.1125 2.1178 2.3106 3.3543 1.4577 2.2412
C11 2.3974 3.1698 3.1442 1.5010 2.1545 2.1574 3.5885 4.0566 4.4246 2.3106 1.0842 1.3367 2.1546
H12 3.4424 4.1687 4.1391 2.2776 2.6648 2.6600 4.5832 4.9223 5.4718 3.3543 1.0842 2.1509 2.5880
C13 2.3910 3.1546 3.1299 2.3577 3.1003 3.1155 2.4932 2.7749 3.4745 1.4577 1.3367 2.1509 1.0838
H14 3.4317 4.1436 4.1156 3.4032 4.0885 4.1049 2.8460 2.6972 3.9230 2.2412 2.1546 2.5880 1.0838
Maximum atom distance is 5.4718Å 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 103.839 C1 C10 C7 126.711
C1 C10 C13 106.873 C4 C1 C10 105.541
C4 C11 C13 112.244 C7 C10 C13 126.416
C10 C13 C11 111.485
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H5 112.271 C1 C4 H6 112.366
H2 C1 H3 106.701 H2 C1 C4 111.802
H2 C1 C10 110.877 H3 C1 C4 111.473
H3 C1 C10 110.520 C4 C11 H12 122.711
H5 C4 H6 105.889 H5 C4 C11 111.186
H6 C4 C11 111.439 H8 C7 H9 116.807
H8 C7 C10 121.334 H9 C7 C10 121.860
C10 C13 H14 123.053 C11 C13 H14 125.462
H12 C11 C13 125.045

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