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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
B97D3/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.6979 |
-0.0019 |
-1.4641 |
|
0.7036 |
-0.0018 |
-1.4614 |
| C2 |
0.7592 |
-0.0005 |
-0.3644 |
|
0.7606 |
-0.0005 |
-0.3615 |
| H3 |
0.1945 |
-2.1356 |
-0.3429 |
|
0.1959 |
-2.1356 |
-0.3422 |
| H4 |
0.1692 |
-1.3302 |
1.2281 |
|
0.1644 |
-1.3303 |
1.2287 |
| C5 |
-0.0541 |
-1.1954 |
0.1605 |
|
-0.0547 |
-1.1954 |
0.1603 |
| H6 |
0.1932 |
2.1343 |
-0.3500 |
|
0.1946 |
2.1343 |
-0.3491 |
| H7 |
0.1725 |
1.3353 |
1.2242 |
|
0.1677 |
1.3352 |
1.2249 |
| C8 |
-0.0538 |
1.1959 |
0.1579 |
|
-0.0544 |
1.1959 |
0.1577 |
| H9 |
-1.9159 |
1.1606 |
-0.9785 |
|
-1.9121 |
1.1607 |
-0.9859 |
| H10 |
-2.1700 |
1.1910 |
0.7593 |
|
-2.1730 |
1.1910 |
0.7509 |
| C11 |
-1.5297 |
0.7799 |
-0.0270 |
|
-1.5296 |
0.7799 |
-0.0329 |
| H12 |
-2.1741 |
-1.1957 |
0.7499 |
|
-2.1770 |
-1.1957 |
0.7413 |
| H13 |
-1.9086 |
-1.1568 |
-0.9862 |
|
-1.9048 |
-1.1567 |
-0.9936 |
| C14 |
-1.5291 |
-0.7802 |
-0.0303 |
|
-1.5290 |
-0.7802 |
-0.0363 |
| H15 |
2.7509 |
0.8848 |
-0.3305 |
|
2.7521 |
0.8848 |
-0.3198 |
| H16 |
2.7509 |
-0.8857 |
-0.3285 |
|
2.7521 |
-0.8857 |
-0.3179 |
| H17 |
2.3187 |
0.0012 |
1.1427 |
|
2.3142 |
0.0012 |
1.1517 |
| C18 |
2.2277 |
-0.0000 |
0.0493 |
|
2.2274 |
-0.0000 |
0.0580 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
H16 |
H17 |
C18 |
| H1 |
|
1.1014 |
2.4624 |
3.0482 |
2.1516 |
2.4616 |
3.0481 |
2.1519 |
2.9016 |
3.8199 |
2.7638 |
3.8177 |
2.8907 |
2.7606 |
2.5072 |
2.5071 |
3.0696 |
2.1519 |
| C2 |
1.1014 |
| 2.2087 |
2.1569 |
1.5378 |
2.2086 |
2.1569 |
1.5379 |
2.9802 |
3.3561 |
2.4418 |
3.3578 |
2.9734 |
2.4405 |
2.1798 |
2.1798 |
2.1688 |
1.5256 |
| H3 |
2.4624 |
2.2087 |
| 1.7656 |
1.0952 |
4.2699 |
3.8083 |
3.3782 |
3.9653 |
4.2276 |
3.4020 |
2.7727 |
2.4073 |
2.2149 |
3.9570 |
2.8456 |
3.3594 |
2.9746 |
| H4 |
3.0482 |
2.1569 |
1.7656 |
|
1.0989 |
3.8070 |
2.6655 |
2.7525 |
3.9269 |
3.4711 |
2.9856 |
2.3953 |
3.0414 |
2.1841 |
3.7417 |
3.0472 |
2.5299 |
2.7196 |
| C5 |
2.1516 |
1.5378 |
1.0952 |
1.0989 |
| 3.3776 |
2.7544 |
2.3913 |
3.2116 |
3.2451 |
2.4728 |
2.2004 |
2.1808 |
1.5442 |
3.5265 |
2.8641 |
2.8331 |
2.5783 |
| H6 |
2.4616 |
2.2086 |
4.2699 |
3.8070 |
3.3776 |
| 1.7654 |
1.0952 |
2.4065 |
2.7758 |
2.2152 |
4.2311 |
3.9565 |
3.4004 |
2.8466 |
3.9576 |
3.3609 |
2.9755 |
| H7 |
3.0481 |
2.1569 |
3.8083 |
2.6655 |
2.7544 |
1.7654 |
|
1.0989 |
3.0403 |
2.3925 |
2.1843 |
3.4839 |
3.9277 |
2.9907 |
3.0443 |
3.7405 |
2.5284 |
2.7179 |
| C8 |
2.1519 |
1.5379 |
3.3782 |
2.7525 |
2.3913 |
1.0952 |
1.0989 |
| 2.1817 |
2.2001 |
1.5446 |
3.2506 |
3.2070 |
2.4733 |
2.8638 |
3.5264 |
2.8330 |
2.5782 |
| H9 |
2.9016 |
2.9802 |
3.9653 |
3.9269 |
3.2116 |
2.4065 |
3.0403 |
2.1817 |
| 1.7565 |
1.0952 |
2.9336 |
2.3175 |
2.1944 |
4.7196 |
5.1370 |
4.8760 |
4.4241 |
| H10 |
3.8199 |
3.3561 |
4.2276 |
3.4711 |
3.2451 |
2.7758 |
2.3925 |
2.2001 |
1.7565 |
|
1.0942 |
2.3868 |
2.9372 |
2.2181 |
5.0494 |
5.4508 |
4.6596 |
4.6111 |
| C11 |
2.7638 |
2.4418 |
3.4020 |
2.9856 |
2.4728 |
2.2152 |
2.1843 |
1.5446 |
1.0952 |
1.0942 |
| 2.2185 |
2.1942 |
1.5602 |
4.2926 |
4.6031 |
4.0970 |
3.8382 |
| H12 |
3.8177 |
3.3578 |
2.7727 |
2.3953 |
2.2004 |
4.2311 |
3.4839 |
3.2506 |
2.9336 |
2.3868 |
2.2185 |
| 1.7566 |
1.0942 |
5.4544 |
5.0512 |
4.6661 |
4.6147 |
| H13 |
2.8907 |
2.9734 |
2.4073 |
3.0414 |
2.1808 |
3.9565 |
3.9277 |
3.2070 |
2.3175 |
2.9372 |
2.1942 |
1.7566 |
|
1.0952 |
5.1292 |
4.7135 |
4.8727 |
4.4181 |
| C14 |
2.7606 |
2.4405 |
2.2149 |
2.1841 |
1.5442 |
3.4004 |
2.9907 |
2.4733 |
2.1944 |
2.2181 |
1.5602 |
1.0942 |
1.0952 |
| 4.6023 |
4.2917 |
4.0979 |
3.8378 |
| H15 |
2.5072 |
2.1798 |
3.9570 |
3.7417 |
3.5265 |
2.8466 |
3.0443 |
2.8638 |
4.7196 |
5.0494 |
4.2926 |
5.4544 |
5.1292 |
4.6023 |
| 1.7705 |
1.7714 |
1.0959 |
| H16 |
2.5071 |
2.1798 |
2.8456 |
3.0472 |
2.8641 |
3.9576 |
3.7405 |
3.5264 |
5.1370 |
5.4508 |
4.6031 |
5.0512 |
4.7135 |
4.2917 |
1.7705 |
| 1.7714 |
1.0959 |
| H17 |
3.0696 |
2.1688 |
3.3594 |
2.5299 |
2.8331 |
3.3609 |
2.5284 |
2.8330 |
4.8760 |
4.6596 |
4.0970 |
4.6661 |
4.8727 |
4.0979 |
1.7714 |
1.7714 |
|
1.0972 |
| C18 |
2.1519 |
1.5256 |
2.9746 |
2.7196 |
2.5783 |
2.9755 |
2.7179 |
2.5782 |
4.4241 |
4.6111 |
3.8382 |
4.6147 |
4.4181 |
3.8378 |
1.0959 |
1.0959 |
1.0972 |
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Maximum atom distance is 5.4544Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C5 |
C14 |
104.791 |
|
C2 |
C8 |
C11 |
104.843 |
|
C5 |
C2 |
C8 |
102.106 |
|
C5 |
C2 |
C18 |
114.777 |
|
C5 |
C14 |
C11 |
105.617 |
|
C8 |
C2 |
C18 |
114.762 |
|
C8 |
C11 |
C14 |
105.634 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C5 |
107.941 |
|
H1 |
C2 |
C8 |
107.958 |
|
H1 |
C2 |
C18 |
108.844 |
|
C2 |
C5 |
H3 |
113.123 |
|
C2 |
C5 |
H4 |
108.502 |
|
C2 |
C8 |
H6 |
113.106 |
|
C2 |
C8 |
H7 |
108.493 |
|
C2 |
C18 |
H15 |
111.510 |
|
C2 |
C18 |
H16 |
111.510 |
|
C2 |
C18 |
H17 |
110.438 |
|
H3 |
C5 |
H4 |
107.068 |
|
H3 |
C5 |
C14 |
113.079 |
|
H4 |
C5 |
C14 |
110.227 |
|
C5 |
C14 |
H12 |
111.998 |
|
C5 |
C14 |
H13 |
110.171 |
|
H6 |
C8 |
H7 |
107.053 |
|
H6 |
C8 |
C11 |
113.073 |
|
H7 |
C8 |
C11 |
110.221 |
|
C8 |
C11 |
H9 |
110.229 |
|
C8 |
C11 |
H10 |
111.942 |
|
H9 |
C11 |
H10 |
106.565 |
|
H9 |
C11 |
C14 |
110.258 |
|
H10 |
C11 |
C14 |
112.266 |
|
C11 |
C14 |
H12 |
112.299 |
|
C11 |
C14 |
H13 |
110.234 |
|
H12 |
C14 |
H13 |
106.573 |
|
H15 |
C18 |
H16 |
107.730 |
|
H15 |
C18 |
H17 |
107.741 |
|
H16 |
C18 |
H17 |
107.743 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.