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

mPW1PW91/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.6922 -0.0017 -1.4579   0.6866 0.0016 1.4605
C2 0.7553 -0.0004 -0.3605   0.7539 0.0004 0.3634
H3 0.1938 -2.1287 -0.3370   0.1924 2.1287 0.3378
H4 0.1656 -1.3252 1.2274   0.1703 1.3252 -1.2267
C5 -0.0550 -1.1885 0.1619   -0.0544 1.1885 -0.1620
H6 0.1926 2.1275 -0.3432   0.1913 -2.1275 0.3439
H7 0.1685 1.3297 1.2239   0.1733 -1.3296 -1.2233
C8 -0.0547 1.1890 0.1595   -0.0541 -1.1890 -0.1598
H9 -1.9063 1.1567 -0.9777   -1.9100 -1.1568 0.9703
H10 -2.1642 1.1875 0.7519   -2.1613 -1.1875 -0.7603
C11 -1.5216 0.7748 -0.0286   -1.5217 -0.7748 0.0227
H12 -2.1678 -1.1916 0.7435   -2.1649 1.1916 -0.7518
H13 -1.8998 -1.1534 -0.9845   -1.9036 1.1533 0.9772
C14 -1.5211 -0.7751 -0.0315   -1.5212 0.7750 0.0257
H15 2.7410 0.8811 -0.3341   2.7397 -0.8811 0.3446
H16 2.7410 -0.8819 -0.3324   2.7397 0.8819 0.3430
H17 2.3190 0.0010 1.1363   2.3233 -0.0010 -1.1274
C18 2.2178 -0.0000 0.0465   2.2179 0.0000 -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 1.0992 2.4554 3.0397 2.1425 2.4547 3.0395 2.1428 2.8852 3.8021 2.7471 3.8002 2.8756 2.7443 2.4979 2.4978 3.0621 2.1425
C2 1.0992 2.2013 2.1504 1.5300 2.2011 2.1503 1.5301 2.9672 3.3425 2.4280 3.3440 2.9612 2.4270 2.1727 2.1727 2.1646 1.5180
H3 2.4554 2.2013 1.7589 1.0930 4.2562 3.7944 3.3639 3.9516 4.2122 3.3864 2.7609 2.3987 2.2060 3.9430 2.8360 3.3501 2.9623
H4 3.0397 2.1504 1.7589 1.0967 3.7933 2.6549 2.7405 3.9134 3.4594 2.9722 2.3867 3.0311 2.1754 3.7335 3.0434 2.5306 2.7133
C5 2.1425 1.5300 1.0930 1.0967 3.3634 2.7421 2.3775 3.1978 3.2315 2.4580 2.1914 2.1723 1.5355 3.5138 2.8558 2.8285 2.5674
H6 2.4547 2.2011 4.2562 3.7933 3.3634 1.7587 1.0930 2.3980 2.7636 2.2062 4.2153 3.9438 3.3851 2.8368 3.9435 3.3515 2.9630
H7 3.0395 2.1503 3.7944 2.6549 2.7421 1.7587 1.0967 3.0301 2.3843 2.1756 3.4707 3.9142 2.9767 3.0407 3.7324 2.5293 2.7118
C8 2.1428 1.5301 3.3639 2.7405 2.3775 1.0930 1.0967 2.1731 2.1911 1.5358 3.2363 3.1937 2.4585 2.8556 3.5138 2.8284 2.5673
H9 2.8852 2.9672 3.9516 3.9134 3.1978 2.3980 3.0301 2.1731 1.7489 1.0930 2.9233 2.3101 2.1853 4.6997 5.1156 4.8639 4.4040
H10 3.8021 3.3425 4.2122 3.4594 3.2315 2.7636 2.3843 2.1911 1.7489 1.0920 2.3791 2.9265 2.2088 5.0333 5.4331 4.6534 4.5945
C11 2.7471 2.4280 3.3864 2.9722 2.4580 2.2062 2.1756 1.5358 1.0930 1.0920 2.2092 2.1851 1.5499 4.2748 4.5833 4.0872 3.8195
H12 3.8002 3.3440 2.7609 2.3867 2.1914 4.2153 3.4707 3.2363 2.9233 2.3791 2.2092 1.7491 1.0920 5.4363 5.0348 4.6591 4.5977
H13 2.8756 2.9612 2.3987 3.0311 2.1723 3.9438 3.9142 3.1937 2.3101 2.9265 2.1851 1.7491 1.0930 5.1087 4.6942 4.8609 4.3986
C14 2.7443 2.4270 2.2060 2.1754 1.5355 3.3851 2.9767 2.4585 2.1853 2.2088 1.5499 1.0920 1.0930 4.5825 4.2740 4.0880 3.8191
H15 2.4979 2.1727 3.9430 3.7335 3.5138 2.8368 3.0407 2.8556 4.6997 5.0333 4.2748 5.4363 5.1087 4.5825 1.7630 1.7649 1.0932
H16 2.4978 2.1727 2.8360 3.0434 2.8558 3.9435 3.7324 3.5138 5.1156 5.4331 4.5833 5.0348 4.6942 4.2740 1.7630 1.7649 1.0932
H17 3.0621 2.1646 3.3501 2.5306 2.8285 3.3515 2.5293 2.8284 4.8639 4.6534 4.0872 4.6591 4.8609 4.0880 1.7649 1.7649 1.0945
C18 2.1425 1.5180 2.9623 2.7133 2.5674 2.9630 2.7118 2.5673 4.4040 4.5945 3.8195 4.5977 4.3986 3.8191 1.0932 1.0932 1.0945
Maximum atom distance is 5.4363Å 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 104.689 C2 C8 C11 104.735
C5 C2 C8 101.962 C5 C2 C18 114.765
C5 C14 C11 105.626 C8 C2 C18 114.754
C8 C11 C14 105.642
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C5 108.031 H1 C2 C8 108.043
H1 C2 C18 108.841 C2 C5 H3 113.056
C2 C5 H4 108.779 C2 C8 H6 113.040
C2 C8 H7 108.770 C2 C18 H15 111.590
C2 C18 H16 111.590 C2 C18 H17 110.853
H3 C5 H4 106.888 H3 C5 C14 113.043
H4 C5 C14 110.362 C5 C14 H12 111.921
C5 C14 H13 110.333 H6 C8 H7 106.872
H6 C8 C11 113.040 H7 C8 C11 110.359
C8 C11 H9 110.380 C8 C11 H10 111.878
H9 C11 H10 106.345 H9 C11 C14 110.361
H10 C11 C14 112.302 C11 C14 H12 112.329
C11 C14 H13 110.344 H12 C14 H13 106.353
H15 C18 H16 107.491 H15 C18 H17 107.556
H16 C18 H17 107.557

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