return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C6H10 (Cyclopentene, 1-methyl-) 1A C1

1910171554
InChI=1S/C6H10/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3 INChIKey=ATQUFXWBVZUTKO-UHFFFAOYSA-N

HF/SDD


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7589 0.0773 0.0019   0.7587 0.0789 0.0022
H2 -0.3413 2.1704 -0.0626   0.3365 2.1711 -0.0637
C3 0.0194 1.1603 -0.0164   -0.0220 1.1603 -0.0171
H4 -2.6537 -0.4631 0.8525   2.6544 -0.4567 0.8538
H5 -2.6094 -0.5376 -0.8939   2.6109 -0.5323 -0.8926
H6 -2.6923 1.0208 -0.0869   2.6901 1.0267 -0.0864
C7 -2.2616 0.0283 -0.0340   2.2616 0.0333 -0.0331
H8 -0.0556 -1.6483 1.0863   0.0589 -1.6475 1.0873
H9 -0.2388 -1.9414 -0.6216   0.2434 -1.9413 -0.6204
C10 0.0685 -1.1960 0.1051   -0.0659 -1.1961 0.1058
H11 1.8269 -0.9451 -1.1457   -1.8243 -0.9499 -1.1458
H12 2.2308 -1.2015 0.5322   -2.2283 -1.2061 0.5321
C13 1.5261 -0.7153 -0.1304   -1.5244 -0.7188 -0.1306
H14 1.9024 1.1136 1.0376   -1.9052 1.1100 1.0363
H15 2.0848 1.3449 -0.6796   -2.0875 1.3399 -0.6812
C16 1.4976 0.8267 0.0707   -1.4995 0.8234 0.0696
Atom - Atom Distances (Å)
  C1 H2 C3 H4 H5 H6 C7 H8 H9 C10 H11 H12 C13 H14 H15 C16
C1 2.1353 1.3339 2.1461 2.1459 2.1532 1.5039 2.1559 2.1759 1.5220 3.0081 3.2946 2.4222 3.0379 3.1872 2.3787
H2 2.1353 1.0735 3.6221 3.6288 2.6171 2.8770 3.9979 4.1509 3.3953 3.9472 4.2824 3.4378 2.7131 2.6359 2.2814
C3 1.3339 1.0735 3.2459 3.2502 2.7162 2.5466 3.0182 3.1708 2.3600 2.9959 3.2816 2.4085 2.1584 2.1771 1.5179
H4 2.1461 3.6221 3.2459 1.7485 1.7567 1.0867 2.8652 3.1922 2.9165 4.9295 4.9503 4.3012 4.8247 5.2981 4.4168
H5 2.1459 3.6288 3.2502 1.7485 1.7569 1.0866 3.4171 2.7685 2.9330 4.4620 5.0894 4.2091 5.1781 5.0621 4.4339
H6 2.1532 2.6171 2.7162 1.7567 1.7569 1.0832 3.9310 3.8834 3.5458 5.0407 5.4368 4.5619 4.7312 4.8246 4.1974
C7 1.5039 2.8770 2.5466 1.0867 1.0866 1.0832 2.9887 2.8839 2.6358 4.3473 4.6920 3.8612 4.4345 4.5871 3.8445
H8 2.1559 3.9979 3.0182 2.8652 3.4171 3.9310 2.9887 1.7426 1.0875 3.0033 2.3947 2.2029 3.3859 4.0815 3.0934
H9 2.1759 4.1509 3.1708 3.1922 2.7685 3.8834 2.8839 1.7426 1.0855 2.3525 2.8245 2.2044 4.0830 4.0252 3.3402
C10 1.5220 3.3953 2.3600 2.9165 2.9330 3.5458 2.6358 1.0875 1.0855 2.1724 2.2041 1.5528 3.0931 3.3373 2.4768
H11 3.0081 3.9472 2.9959 4.9295 4.4620 5.0407 4.3473 3.0033 2.3525 2.1724 1.7448 1.0835 3.0018 2.3512 2.1742
H12 3.2946 4.2824 3.2816 4.9503 5.0894 5.4368 4.6920 2.3947 2.8245 2.2041 1.7448 1.0826 2.3923 2.8238 2.2054
C13 2.4222 3.4378 2.4085 4.3012 4.2091 4.5619 3.8612 2.2029 2.2044 1.5528 1.0835 1.0826 2.2025 2.2041 1.5553
H14 3.0379 2.7131 2.1584 4.8247 5.1781 4.7312 4.4345 3.3859 4.0830 3.0931 3.0018 2.3923 2.2025 1.7423 1.0868
H15 3.1872 2.6359 2.1771 5.2981 5.0621 4.8246 4.5871 4.0815 4.0252 3.3373 2.3512 2.8238 2.2041 1.7423 1.0846
C16 2.3787 2.2814 1.5179 4.4168 4.4339 4.1974 3.8445 3.0934 3.3402 2.4768 2.1742 2.2054 1.5553 1.0868 1.0846
Maximum atom distance is 5.4368Å between atoms H6 and H12.
picture of Cyclopentene, 1-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C16 112.892 C1 C10 C13 103.949
C3 C1 C7 127.528 C3 C1 C10 111.284
C3 C16 C13 103.200 C7 C1 C10 121.170
C10 C13 C16 105.671
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H2 124.645 C1 C7 H4 110.836
C1 C7 H5 110.834 C1 C7 H6 111.630
C1 C10 H8 110.305 C1 C10 H9 112.040
H2 C3 C16 122.447 C3 C16 H14 110.836
C3 C16 H15 112.490 H4 C7 H5 107.133
H4 C7 H6 108.103 H5 C7 H6 108.137
H8 C10 H9 106.627 H8 C10 C13 111.884
H9 C10 C13 112.134 C10 C13 H11 109.698
C10 C13 H12 112.282 H11 C13 H12 107.311
H11 C13 C16 109.667 H12 C13 C16 112.208
C13 C16 H14 111.716 C13 C16 H15 111.985
H14 C16 H15 106.720

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