|
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.
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.