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 0.6920 -0.0022 -1.4577   0.6864 0.0021 1.4604
C2 0.7555 -0.0005 -0.3608   0.7541 0.0005 0.3637
H3 0.1933 -2.1292 -0.3351   0.1920 2.1292 0.3359
H4 0.1645 -1.3205 1.2287   0.1692 1.3205 -1.2280
C5 -0.0551 -1.1887 0.1625   -0.0544 1.1887 -0.1627
H6 0.1918 2.1277 -0.3432   0.1905 -2.1277 0.3439
H7 0.1683 1.3264 1.2242   0.1730 -1.3263 -1.2236
C8 -0.0547 1.1894 0.1595   -0.0541 -1.1894 -0.1597
H9 -1.9059 1.1560 -0.9779   -1.9096 -1.1561 0.9705
H10 -2.1634 1.1863 0.7535   -2.1604 -1.1863 -0.7619
C11 -1.5221 0.7751 -0.0284   -1.5222 -0.7751 0.0225
H12 -2.1680 -1.1917 0.7426   -2.1651 1.1917 -0.7509
H13 -1.8975 -1.1516 -0.9868   -1.9013 1.1516 0.9795
C14 -1.5214 -0.7754 -0.0322   -1.5215 0.7754 0.0264
H15 2.7402 0.8818 -0.3351   2.7389 -0.8818 0.3456
H16 2.7402 -0.8828 -0.3328   2.7389 0.8828 0.3434
H17 2.3165 0.0014 1.1368   2.3209 -0.0013 -1.1278
C18 2.2190 -0.0000 0.0465   2.2192 0.0000 -0.0380
Atom - Atom Distances (Å)
  H1 C2 H3 H4 C5 H6 H7 C8 H9 H10 C11 H12 H13 C14 H15 H16 H17 C18
H1 1.0988 2.4563 3.0386 2.1427 2.4553 3.0384 2.1430 2.8845 3.8020 2.7475 3.7994 2.8720 2.7439 2.4974 2.4972 3.0611 2.1435
C2 1.0988 2.2018 2.1490 1.5306 2.2017 2.1489 1.5307 2.9668 3.3422 2.4289 3.3441 2.9590 2.4275 2.1721 2.1721 2.1631 1.5191
H3 2.4563 2.2018 1.7608 1.0927 4.2569 3.7912 3.3644 3.9513 4.2109 3.3870 2.7597 2.3983 2.2056 3.9437 2.8356 3.3487 2.9636
H4 3.0386 2.1490 1.7608 1.0965 3.7897 2.6468 2.7369 3.9101 3.4538 2.9692 2.3861 3.0313 2.1747 3.7323 3.0438 2.5273 2.7134
C5 2.1427 1.5306 1.0927 1.0965 3.3638 2.7391 2.3781 3.1975 3.2303 2.4587 2.1911 2.1718 1.5358 3.5140 2.8553 2.8266 2.5686
H6 2.4553 2.2017 4.2569 3.7897 3.3638 1.7606 1.0927 2.3973 2.7633 2.2059 4.2149 3.9412 3.3852 2.8367 3.9443 3.3505 2.9646
H7 3.0384 2.1489 3.7912 2.6468 2.7391 1.7606 1.0965 3.0300 2.3828 2.1749 3.4685 3.9111 2.9751 3.0404 3.7309 2.5255 2.7114
C8 2.1430 1.5307 3.3644 2.7369 2.3781 1.0927 1.0965 2.1730 2.1908 1.5363 3.2366 3.1922 2.4593 2.8550 3.5139 2.8265 2.5685
H9 2.8845 2.9668 3.9513 3.9101 3.1975 2.3973 3.0300 2.1730 1.7507 1.0927 2.9224 2.3077 2.1846 4.6984 5.1146 4.8614 4.4046
H10 3.8020 3.3422 4.2109 3.4538 3.2303 2.7633 2.3828 2.1908 1.7507 1.0917 2.3780 2.9266 2.2086 5.0322 5.4320 4.6498 4.5948
C11 2.7475 2.4289 3.3870 2.9692 2.4587 2.2059 2.1749 1.5363 1.0927 1.0917 2.2090 2.1844 1.5505 4.2747 4.5835 4.0854 3.8213
H12 3.7994 3.3441 2.7597 2.3861 2.1911 4.2149 3.4685 3.2366 2.9224 2.3780 2.2090 1.7509 1.0917 5.4361 5.0341 4.6572 4.5990
H13 2.8720 2.9590 2.3983 3.0313 2.1718 3.9412 3.9111 3.1922 2.3077 2.9266 2.1844 1.7509 1.0928 5.1057 4.6913 4.8576 4.3977
C14 2.7439 2.4275 2.2056 2.1747 1.5358 3.3852 2.9751 2.4593 2.1846 2.2086 1.5505 1.0917 1.0928 4.5825 4.2736 4.0865 3.8207
H15 2.4974 2.1721 3.9437 3.7323 3.5140 2.8367 3.0404 2.8550 4.6984 5.0322 4.2747 5.4361 5.1057 4.5825 1.7645 1.7666 1.0931
H16 2.4972 2.1721 2.8356 3.0438 2.8553 3.9443 3.7309 3.5139 5.1146 5.4320 4.5835 5.0341 4.6913 4.2736 1.7645 1.7666 1.0931
H17 3.0611 2.1631 3.3487 2.5273 2.8266 3.3505 2.5255 2.8265 4.8614 4.6498 4.0854 4.6572 4.8576 4.0865 1.7666 1.7666 1.0946
C18 2.1435 1.5191 2.9636 2.7134 2.5686 2.9646 2.7114 2.5685 4.4046 4.5948 3.8213 4.5990 4.3977 3.8207 1.0931 1.0931 1.0946
Maximum atom distance is 5.4361Å 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 104.677 C2 C8 C11 104.737
C5 C2 C8 101.942 C5 C2 C18 114.760
C5 C14 C11 105.617 C8 C2 C18 114.743
C8 C11 C14 105.637
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C5 108.033 H1 C2 C8 108.049
H1 C2 C18 108.867 C2 C5 H3 113.086
C2 C5 H4 108.646 C2 C8 H6 113.066
C2 C8 H7 108.634 C2 C18 H15 111.473
C2 C18 H16 111.473 C2 C18 H17 110.661
H3 C5 H4 107.091 H3 C5 C14 113.009
H4 C5 C14 110.292 C5 C14 H12 111.893
C5 C14 H13 110.290 H6 C8 H7 107.073
H6 C8 C11 113.003 H7 C8 C11 110.286
C8 C11 H9 110.351 C8 C11 H10 111.834
H9 C11 H10 106.541 H9 C11 C14 110.282
H10 C11 C14 112.256 C11 C14 H12 112.290
C11 C14 H13 110.258 H12 C14 H13 106.550
H15 C18 H16 107.635 H15 C18 H17 107.710
H16 C18 H17 107.712

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