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 C6H12 (Cyclopentane, methyl-) 1A C1

1910171554
InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3 INChIKey=GDOPTJXRTPNYNR-UHFFFAOYSA-N

B3LYP/CEP-121G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.7135 -0.0026 -1.4819   0.7035 0.0025 1.4867
C2 0.7605 -0.0007 -0.3785   0.7579 0.0007 0.3836
H3 0.1728 -2.1489 -0.3791   0.1702 2.1488 0.3804
H4 0.1703 -1.3724 1.2133   0.1785 1.3725 -1.2120
C5 -0.0646 -1.2143 0.1480   -0.0636 1.2143 -0.1484
H6 0.1709 2.1468 -0.3887   0.1682 -2.1468 0.3897
H7 0.1748 1.3793 1.2076   0.1830 -1.3792 -1.2065
C8 -0.0642 1.2150 0.1443   -0.0632 -1.2150 -0.1448
H9 -1.9688 1.1731 -0.9632   -1.9752 -1.1732 0.9498
H10 -2.1870 1.1970 0.7863   -2.1816 -1.1969 -0.8012
C11 -1.5607 0.7887 -0.0179   -1.5608 -0.7887 0.0073
H12 -2.1928 -1.2032 0.7737   -2.1875 1.2032 -0.7884
H13 -1.9593 -1.1679 -0.9739   -1.9658 1.1678 0.9607
C14 -1.5600 -0.7891 -0.0225   -1.5601 0.7890 0.0120
H15 2.7725 0.8874 -0.3265   2.7702 -0.8874 0.3453
H16 2.7724 -0.8887 -0.3237   2.7701 0.8887 0.3426
H17 2.3322 0.0017 1.1504   2.3400 -0.0016 -1.1345
C18 2.2461 -0.0000 0.0531   2.2464 0.0001 -0.0379
Atom - Atom Distances (Å)
  H1 C2 H3 H4 C5 H6 H7 C8 H9 H10 C11 H12 H13 C14 H15 H16 H17 C18
H1 1.1044 2.4729 3.0717 2.1749 2.4718 3.0714 2.1753 2.9742 3.8726 2.8181 3.8698 2.9597 2.8138 2.5232 2.5230 3.0902 2.1691
C2 1.1044 2.2271 2.1825 1.5591 2.2270 2.1824 1.5593 3.0280 3.3881 2.4781 3.3905 3.0189 2.4765 2.1999 2.1999 2.1927 1.5470
H3 2.4729 2.2271 1.7715 1.0989 4.2957 3.8685 3.4126 3.9954 4.2569 3.4300 2.7962 2.4211 2.2313 3.9975 2.8895 3.4099 3.0171
H4 3.0717 2.1825 1.7715 1.1022 3.8667 2.7517 2.8094 3.9740 3.5130 3.0303 2.4096 3.0595 2.2049 3.7748 3.0605 2.5624 2.7455
C5 2.1749 1.5591 1.0989 1.1022 3.4119 2.8119 2.4294 3.2497 3.2751 2.5056 2.2183 2.2024 1.5640 3.5625 2.8943 2.8685 2.6120
H6 2.4718 2.2270 4.2957 3.8667 3.4119 1.7713 1.0989 2.4199 2.8005 2.2316 4.2615 3.9833 3.4277 2.8911 3.9984 3.4120 3.0184
H7 3.0714 2.1824 3.8685 2.7517 2.8119 1.7713 1.1022 3.0578 2.4060 2.2052 3.5303 3.9751 3.0372 3.0567 3.7731 2.5603 2.7433
C8 2.1753 1.5593 3.4126 2.8094 2.4294 1.0989 1.1022 2.2036 2.2179 1.5645 3.2825 3.2435 2.5064 2.8940 3.5624 2.8683 2.6119
H9 2.9742 3.0280 3.9954 3.9740 3.2497 2.4199 3.0578 2.2036 1.7633 1.0991 2.9519 2.3411 2.2141 4.7923 5.2095 4.9334 4.4915
H10 3.8726 3.3881 4.2569 3.5130 3.2751 2.8005 2.4060 2.2179 1.7633 1.0981 2.4002 2.9568 2.2342 5.0922 5.4935 4.6888 4.6500
C11 2.8181 2.4781 3.4300 3.0303 2.5056 2.2316 2.2052 1.5645 1.0991 1.0981 2.2347 2.2138 1.5778 4.3453 4.6565 4.1399 3.8883
H12 3.8698 3.3905 2.7962 2.4096 2.2183 4.2615 3.5303 3.2825 2.9519 2.4002 2.2347 1.7635 1.0981 5.4986 5.0947 4.6978 4.6551
H13 2.9597 3.0189 2.4211 3.0595 2.2024 3.9833 3.9751 3.2435 2.3411 2.9568 2.2138 1.7635 1.0991 5.1993 4.7843 4.9292 4.4837
C14 2.8138 2.4765 2.2313 2.2049 1.5640 3.4277 3.0372 2.5064 2.2141 2.2342 1.5778 1.0981 1.0991 4.6555 4.3440 4.1413 3.8877
H15 2.5232 2.1999 3.9975 3.7748 3.5625 2.8911 3.0567 2.8940 4.7923 5.0922 4.3453 5.4986 5.1993 4.6555 1.7761 1.7775 1.0995
H16 2.5230 2.1999 2.8895 3.0605 2.8943 3.9984 3.7731 3.5624 5.2095 5.4935 4.6565 5.0947 4.7843 4.3440 1.7761 1.7775 1.0995
H17 3.0902 2.1927 3.4099 2.5624 2.8685 3.4120 2.5603 2.8683 4.9334 4.6888 4.1399 4.6978 4.9292 4.1413 1.7775 1.7775 1.1007
C18 2.1691 1.5470 3.0171 2.7455 2.6120 3.0184 2.7433 2.6119 4.4915 4.6500 3.8883 4.6551 4.4837 3.8877 1.0995 1.0995 1.1007
Maximum atom distance is 5.4986Å between atoms H12 and H15.
picture of Cyclopentane, methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C5 C14 104.923 C2 C8 C11 104.991
C5 C2 C8 102.346 C5 C2 C18 114.475
C5 C14 C11 105.783 C8 C2 C18 114.458
C8 C11 C14 105.807
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C5 108.270 H1 C2 C8 108.289
H1 C2 C18 108.638 C2 C5 H3 112.689
C2 C5 H4 108.977 C2 C8 H6 112.669
C2 C8 H7 108.962 C2 C18 H15 111.332
C2 C18 H16 111.332 C2 C18 H17 110.690
H3 C5 H4 107.189 H3 C5 C14 112.673
H4 C5 C14 110.375 C5 C14 H12 111.676
C5 C14 H13 110.363 H6 C8 H7 107.172
H6 C8 C11 112.666 H7 C8 C11 110.366
C8 C11 H9 110.427 C8 C11 H10 111.614
H9 C11 H10 106.748 H9 C11 C14 110.330
H10 C11 C14 111.973 C11 C14 H12 112.010
C11 C14 H13 110.306 H12 C14 H13 106.758
H15 C18 H16 107.751 H15 C18 H17 107.786
H16 C18 H17 107.789

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