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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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 |
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Maximum atom distance is 5.4986Å
between atoms H12 and H15.
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 |
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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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.