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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
HF/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.6867 |
-0.0021 |
-1.4661 |
|
0.6771 |
0.0020 |
1.4705 |
| C2 |
0.7476 |
-0.0005 |
-0.3733 |
|
0.7452 |
0.0005 |
0.3782 |
| H3 |
0.1783 |
-2.1357 |
-0.3409 |
|
0.1761 |
2.1357 |
0.3422 |
| H4 |
0.1570 |
-1.3328 |
1.2246 |
|
0.1650 |
1.3329 |
-1.2234 |
| C5 |
-0.0631 |
-1.1979 |
0.1622 |
|
-0.0620 |
1.1979 |
-0.1625 |
| H6 |
0.1767 |
2.1341 |
-0.3490 |
|
0.1744 |
-2.1342 |
0.3500 |
| H7 |
0.1606 |
1.3386 |
1.2201 |
|
0.1686 |
-1.3385 |
-1.2191 |
| C8 |
-0.0628 |
1.1985 |
0.1591 |
|
-0.0618 |
-1.1985 |
-0.1596 |
| H9 |
-1.9269 |
1.1604 |
-0.9754 |
|
-1.9332 |
-1.1605 |
0.9627 |
| H10 |
-2.1822 |
1.1909 |
0.7569 |
|
-2.1772 |
-1.1909 |
-0.7713 |
| C11 |
-1.5447 |
0.7813 |
-0.0267 |
|
-1.5449 |
-0.7813 |
0.0165 |
| H12 |
-2.1867 |
-1.1963 |
0.7463 |
|
-2.1818 |
1.1963 |
-0.7605 |
| H13 |
-1.9186 |
-1.1562 |
-0.9841 |
|
-1.9250 |
1.1561 |
0.9716 |
| C14 |
-1.5440 |
-0.7817 |
-0.0304 |
|
-1.5442 |
0.7817 |
0.0204 |
| H15 |
2.7448 |
0.8821 |
-0.3438 |
|
2.7425 |
-0.8821 |
0.3617 |
| H16 |
2.7448 |
-0.8830 |
-0.3419 |
|
2.7425 |
0.8830 |
0.3599 |
| H17 |
2.3261 |
0.0012 |
1.1288 |
|
2.3334 |
-0.0011 |
-1.1136 |
| C18 |
2.2269 |
-0.0000 |
0.0402 |
|
2.2271 |
0.0000 |
-0.0256 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
H16 |
H17 |
C18 |
| H1 |
|
1.0945 |
2.4651 |
3.0481 |
2.1548 |
2.4641 |
3.0479 |
2.1551 |
2.9023 |
3.8204 |
2.7686 |
3.8180 |
2.8899 |
2.7650 |
2.5054 |
2.5051 |
3.0693 |
2.1542 |
| C2 |
1.0945 |
| 2.2100 |
2.1626 |
1.5420 |
2.2098 |
2.1626 |
1.5421 |
2.9772 |
3.3587 |
2.4467 |
3.3605 |
2.9694 |
2.4453 |
2.1837 |
2.1837 |
2.1790 |
1.5359 |
| H3 |
2.4651 |
2.2100 |
| 1.7595 |
1.0913 |
4.2698 |
3.8089 |
3.3801 |
3.9622 |
4.2241 |
3.4024 |
2.7672 |
2.4021 |
2.2127 |
3.9615 |
2.8559 |
3.3674 |
2.9837 |
| H4 |
3.0481 |
2.1626 |
1.7595 |
|
1.0933 |
3.8074 |
2.6714 |
2.7552 |
3.9242 |
3.4727 |
2.9885 |
2.3959 |
3.0360 |
2.1846 |
3.7500 |
3.0582 |
2.5482 |
2.7319 |
| C5 |
2.1548 |
1.5420 |
1.0913 |
1.0933 |
| 3.3795 |
2.7573 |
2.3964 |
3.2140 |
3.2481 |
2.4795 |
2.2024 |
2.1814 |
1.5503 |
3.5308 |
2.8702 |
2.8426 |
2.5872 |
| H6 |
2.4641 |
2.2098 |
4.2698 |
3.8074 |
3.3795 |
| 1.7593 |
1.0913 |
2.4012 |
2.7707 |
2.2130 |
4.2281 |
3.9522 |
3.4007 |
2.8570 |
3.9621 |
3.3694 |
2.9848 |
| H7 |
3.0479 |
2.1626 |
3.8089 |
2.6714 |
2.7573 |
1.7593 |
|
1.0933 |
3.0348 |
2.3927 |
2.1848 |
3.4871 |
3.9249 |
2.9942 |
3.0548 |
3.7488 |
2.5468 |
2.7301 |
| C8 |
2.1551 |
1.5421 |
3.3801 |
2.7552 |
2.3964 |
1.0913 |
1.0933 |
| 2.1825 |
2.2021 |
1.5507 |
3.2543 |
3.2086 |
2.4802 |
2.8698 |
3.5308 |
2.8427 |
2.5871 |
| H9 |
2.9023 |
2.9772 |
3.9622 |
3.9242 |
3.2140 |
2.4012 |
3.0348 |
2.1825 |
| 1.7513 |
1.0908 |
2.9301 |
2.3166 |
2.1935 |
4.7224 |
5.1383 |
4.8846 |
4.4308 |
| H10 |
3.8204 |
3.3587 |
4.2241 |
3.4727 |
3.2481 |
2.7707 |
2.3927 |
2.2021 |
1.7513 |
|
1.0900 |
2.3872 |
2.9342 |
2.2177 |
5.0579 |
5.4574 |
4.6774 |
4.6229 |
| C11 |
2.7686 |
2.4467 |
3.4024 |
2.9885 |
2.4795 |
2.2130 |
2.1848 |
1.5507 |
1.0908 |
1.0900 |
| 2.2182 |
2.1932 |
1.5630 |
4.3024 |
4.6119 |
4.1142 |
3.8523 |
| H12 |
3.8180 |
3.3605 |
2.7672 |
2.3959 |
2.2024 |
4.2281 |
3.4871 |
3.2543 |
2.9301 |
2.3872 |
2.2182 |
| 1.7515 |
1.0900 |
5.4614 |
5.0598 |
4.6846 |
4.6270 |
| H13 |
2.8899 |
2.9694 |
2.4021 |
3.0360 |
2.1814 |
3.9522 |
3.9249 |
3.2086 |
2.3166 |
2.9342 |
2.1932 |
1.7515 |
|
1.0909 |
5.1295 |
4.7153 |
4.8807 |
4.4238 |
| C14 |
2.7650 |
2.4453 |
2.2127 |
2.1846 |
1.5503 |
3.4007 |
2.9942 |
2.4802 |
2.1935 |
2.2177 |
1.5630 |
1.0900 |
1.0909 |
| 4.6109 |
4.3013 |
4.1152 |
3.8517 |
| H15 |
2.5054 |
2.1837 |
3.9615 |
3.7500 |
3.5308 |
2.8570 |
3.0548 |
2.8698 |
4.7224 |
5.0579 |
4.3024 |
5.4614 |
5.1295 |
4.6109 |
| 1.7651 |
1.7664 |
1.0927 |
| H16 |
2.5051 |
2.1837 |
2.8559 |
3.0582 |
2.8702 |
3.9621 |
3.7488 |
3.5308 |
5.1383 |
5.4574 |
4.6119 |
5.0598 |
4.7153 |
4.3013 |
1.7651 |
| 1.7664 |
1.0927 |
| H17 |
3.0693 |
2.1790 |
3.3674 |
2.5482 |
2.8426 |
3.3694 |
2.5468 |
2.8427 |
4.8846 |
4.6774 |
4.1142 |
4.6846 |
4.8807 |
4.1152 |
1.7664 |
1.7664 |
|
1.0932 |
| C18 |
2.1542 |
1.5359 |
2.9837 |
2.7319 |
2.5872 |
2.9848 |
2.7301 |
2.5871 |
4.4308 |
4.6229 |
3.8523 |
4.6270 |
4.4238 |
3.8517 |
1.0927 |
1.0927 |
1.0932 |
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Maximum atom distance is 5.4614Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C5 |
C14 |
104.516 |
|
C2 |
C8 |
C11 |
104.576 |
|
C5 |
C2 |
C8 |
101.980 |
|
C5 |
C2 |
C18 |
114.403 |
|
C5 |
C14 |
C11 |
105.580 |
|
C8 |
C2 |
C18 |
114.390 |
|
C8 |
C11 |
C14 |
105.598 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C5 |
108.443 |
|
H1 |
C2 |
C8 |
108.457 |
|
H1 |
C2 |
C18 |
108.806 |
|
C2 |
C5 |
H3 |
113.009 |
|
C2 |
C5 |
H4 |
109.112 |
|
C2 |
C8 |
H6 |
112.990 |
|
C2 |
C8 |
H7 |
109.103 |
|
C2 |
C18 |
H15 |
111.234 |
|
C2 |
C18 |
H16 |
111.232 |
|
C2 |
C18 |
H17 |
110.824 |
|
H3 |
C5 |
H4 |
107.299 |
|
H3 |
C5 |
C14 |
112.628 |
|
H4 |
C5 |
C14 |
110.256 |
|
C5 |
C14 |
H12 |
111.874 |
|
C5 |
C14 |
H13 |
110.149 |
|
H6 |
C8 |
H7 |
107.285 |
|
H6 |
C8 |
C11 |
112.622 |
|
H7 |
C8 |
C11 |
110.246 |
|
C8 |
C11 |
H9 |
110.213 |
|
C8 |
C11 |
H10 |
111.815 |
|
H9 |
C11 |
H10 |
106.846 |
|
H9 |
C11 |
C14 |
110.220 |
|
H10 |
C11 |
C14 |
112.195 |
|
C11 |
C14 |
H12 |
112.231 |
|
C11 |
C14 |
H13 |
110.194 |
|
H12 |
C14 |
H13 |
106.856 |
|
H15 |
C18 |
H16 |
107.747 |
|
H15 |
C18 |
H17 |
107.823 |
|
H16 |
C18 |
H17 |
107.824 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.