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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

B3LYP/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2453 -1.1442 -0.3587   -0.2312 -1.1471 -0.3587
H2 -0.0386 -2.1819 -0.0877   -0.0116 -2.1822 -0.0877
H3 -0.4958 -1.0955 -1.4251   -0.4822 -1.1015 -1.4251
C4 -1.4447 -0.5018 0.3618   -1.4384 -0.5196 0.3618
H5 -1.2522 -0.6317 1.4297   -1.2443 -0.6471 1.4297
H6 -2.4266 -0.8948 0.0995   -2.4153 -0.9247 0.0995
C7 2.0911 -0.0704 0.2269   2.0918 -0.0446 0.2269
H8 2.5321 0.8581 0.3768   2.5213 0.8892 0.3768
H9 2.6731 -0.9179 0.3477   2.6842 -0.8849 0.3477
C10 0.7793 -0.0890 -0.0946   0.7804 -0.0794 -0.0946
C11 -1.2125 0.9083 0.0110   -1.2236 0.8933 0.0110
H12 -1.9372 1.6431 -0.0283   -1.9574 1.6191 -0.0283
C13 0.0986 1.0990 -0.1998   0.0850 1.1001 -0.1998
H14 0.5465 2.0090 -0.3922   0.5217 2.0156 -0.3922
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 H6 C7 H8 H9 C10 C11 H12 C13 H14
C1 1.0923 1.0965 1.5395 2.1154 2.2427 2.6372 3.5020 3.0112 1.4944 2.2989 3.2773 2.2749 3.2512
H2 1.0923 1.7827 2.2365 2.4857 2.7192 3.0154 4.0082 3.0233 2.2471 3.3072 4.2707 3.2857 4.2425
H3 1.0965 1.7827 2.1085 2.9895 2.4683 3.2360 4.0288 3.6354 2.0998 2.5673 3.3954 2.5827 3.4338
C4 1.5395 2.2365 2.1085 1.0929 1.0896 3.5646 4.2029 4.1388 2.3076 1.4716 2.2351 2.2934 3.2921
H5 2.1154 2.4857 2.9895 1.0929 1.7939 3.5971 4.2010 4.0817 2.5971 2.0943 2.7874 2.7341 3.6780
H6 2.2427 2.7192 2.4683 1.0896 1.7939 4.5940 5.2666 5.1057 3.3113 2.1755 2.5878 3.2313 4.1848
C7 2.6372 3.0154 3.2360 3.5646 3.5971 4.5940 1.0388 1.0352 1.3507 3.4523 4.3851 2.3494 2.6633
H8 3.5020 4.0082 4.0288 4.2029 4.2010 5.2666 1.0388 1.7818 2.0473 3.7628 4.5558 2.5124 2.4204
H9 3.0112 3.0233 3.6354 4.1388 4.0817 5.1057 1.0352 1.7818 2.1140 4.3066 5.2873 3.3160 3.6928
C10 1.4944 2.2471 2.0998 2.3076 2.5971 3.3113 1.3507 2.0473 2.1140 2.2301 3.2225 1.3732 2.1317
C11 2.2989 3.3072 2.5673 1.4716 2.0943 2.1755 3.4523 3.7628 4.3066 2.2301 1.0328 1.3416 2.1138
H12 3.2773 4.2707 3.3954 2.2351 2.7874 2.5878 4.3851 4.5558 5.2873 3.2225 1.0328 2.1143 2.5368
C13 2.2749 3.2857 2.5827 2.2934 2.7341 3.2313 2.3494 2.5124 3.3160 1.3732 1.3416 2.1143 1.0323
H14 3.2512 4.2425 3.4338 3.2921 3.6780 4.1848 2.6633 2.4204 3.6928 2.1317 2.1138 2.5368 1.0323
Maximum atom distance is 5.2873Å 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 99.515 C1 C10 C7 135.864
C1 C10 C13 104.916 C4 C1 C10 99.026
C4 C11 C13 109.138 C7 C10 C13 119.194
C10 C13 C11 110.456
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H5 105.693 C1 C4 H6 116.032
H2 C1 H3 109.070 H2 C1 C4 115.325
H2 C1 C10 119.814 H3 C1 C4 104.991
H3 C1 C10 107.286 C4 C11 H12 125.458
H5 C4 H6 110.559 H5 C4 C11 108.602
H6 C4 C11 115.491 H8 C7 H9 118.441
H8 C7 C10 117.318 H9 C7 C10 124.232
C10 C13 H14 124.179 C11 C13 H14 125.350
H12 C11 C13 125.359

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