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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 ((Z)-3-methylpent-2-ene)
1A C1
1910171554
InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4- INChIKey=BEQGRRJLJLVQAQ-XQRVVYSFSA-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) |
| C1 |
1.5039 |
-1.4242 |
-0.4524 |
|
1.5515 |
-1.3736 |
-0.4483 |
| H2 |
2.1613 |
-0.8010 |
-1.0677 |
|
2.1862 |
-0.7310 |
-1.0673 |
| H3 |
2.1047 |
-2.2436 |
-0.0426 |
|
2.1808 |
-2.1699 |
-0.0357 |
| H4 |
0.7416 |
-1.8530 |
-1.1106 |
|
0.8035 |
-1.8314 |
-1.1034 |
| C5 |
0.8458 |
-0.6018 |
0.6701 |
|
0.8669 |
-0.5692 |
0.6715 |
| H6 |
1.6261 |
-0.2291 |
1.3466 |
|
1.6348 |
-0.1667 |
1.3452 |
| H7 |
0.2082 |
-1.2585 |
1.2708 |
|
0.2532 |
-1.2448 |
1.2761 |
| C8 |
0.8505 |
1.8309 |
-0.0940 |
|
0.7868 |
1.8586 |
-0.1035 |
| H9 |
0.2449 |
2.6196 |
-0.5492 |
|
0.1537 |
2.6240 |
-0.5614 |
| H10 |
1.2585 |
2.2131 |
0.8516 |
|
1.1827 |
2.2591 |
0.8397 |
| H11 |
1.7111 |
1.6424 |
-0.7495 |
|
1.6524 |
1.6969 |
-0.7595 |
| C12 |
-2.1742 |
-0.6598 |
-0.0104 |
|
-2.1502 |
-0.7344 |
-0.0042 |
| H13 |
-3.0430 |
-0.4051 |
0.6107 |
|
-3.0264 |
-0.5069 |
0.6172 |
| H14 |
-2.5719 |
-0.9679 |
-0.9869 |
|
-2.5384 |
-1.0604 |
-0.9786 |
| H15 |
-1.6873 |
-1.5309 |
0.4346 |
|
-1.6329 |
-1.5862 |
0.4441 |
| C16 |
0.0547 |
0.5721 |
0.1361 |
|
0.0351 |
0.5743 |
0.1335 |
| C17 |
-1.2534 |
0.5157 |
-0.1572 |
|
-1.2707 |
0.4714 |
-0.1577 |
| H18 |
-1.7177 |
1.4174 |
-0.5609 |
|
-1.7662 |
1.3548 |
-0.5646 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
C17 |
H18 |
| C1 |
|
1.0950 |
1.0956 |
1.0946 |
1.5394 |
2.1633 |
2.1623 |
3.3393 |
4.2364 |
3.8718 |
3.0879 |
3.7827 |
4.7795 |
4.1360 |
3.3139 |
2.5362 |
3.3843 |
4.2971 |
| H2 |
1.0950 |
| 1.7706 |
1.7675 |
2.1887 |
2.5382 |
3.0809 |
3.0973 |
3.9551 |
3.6856 |
2.5048 |
4.4648 |
5.4826 |
4.7369 |
4.1954 |
2.7880 |
3.7714 |
4.4972 |
| H3 |
1.0956 |
1.7706 |
| 1.7752 |
2.1883 |
2.4935 |
2.5084 |
4.2635 |
5.2313 |
4.6237 |
3.9693 |
4.5628 |
5.5051 |
4.9387 |
3.8878 |
3.4876 |
4.3479 |
5.3181 |
| H4 |
1.0946 |
1.7675 |
1.7752 |
| 2.1788 |
3.0753 |
2.5117 |
3.8231 |
4.5350 |
4.5443 |
3.6452 |
3.3371 |
4.4026 |
3.4320 |
2.8967 |
2.8120 |
3.2403 |
4.1286 |
| C5 |
1.5394 |
2.1887 |
2.1883 |
2.1788 |
|
1.0979 |
1.0948 |
2.5498 |
3.4965 |
2.8508 |
2.7929 |
3.0963 |
3.8942 |
3.8158 |
2.7084 |
1.5130 |
2.5179 |
3.4876 |
| H6 |
2.1633 |
2.5382 |
2.4935 |
3.0753 |
1.0979 |
| 1.7538 |
2.6306 |
3.6901 |
2.5188 |
2.8113 |
4.0583 |
4.7300 |
4.8595 |
3.6749 |
2.1393 |
3.3329 |
4.1869 |
| H7 |
2.1623 |
3.0809 |
2.5084 |
2.5117 |
1.0948 |
1.7538 |
| 3.4379 |
4.2841 |
3.6512 |
3.8413 |
2.7706 |
3.4256 |
3.5931 |
2.0896 |
2.1592 |
2.7062 |
3.7715 |
| C8 |
3.3393 |
3.0973 |
4.2635 |
3.8231 |
2.5498 |
2.6306 |
3.4379 |
|
1.0937 |
1.0985 |
1.0981 |
3.9192 |
4.5449 |
4.5104 |
4.2452 |
1.5069 |
2.4820 |
2.6428 |
| H9 |
4.2364 |
3.9551 |
5.2313 |
4.5350 |
3.4965 |
3.6901 |
4.2841 |
1.0937 |
| 1.7763 |
1.7734 |
4.1106 |
4.6157 |
4.5821 |
4.6828 |
2.1675 |
2.6125 |
2.3015 |
| H10 |
3.8718 |
3.6856 |
4.6237 |
4.5443 |
2.8508 |
2.5188 |
3.6512 |
1.0985 |
1.7763 |
| 1.7590 |
4.5586 |
5.0415 |
5.3077 |
4.7822 |
2.1573 |
3.1952 |
3.3891 |
| H11 |
3.0879 |
2.5048 |
3.9693 |
3.6452 |
2.7929 |
2.8113 |
3.8413 |
1.0981 |
1.7734 |
1.7590 |
| 4.5763 |
5.3520 |
5.0214 |
4.7980 |
2.1619 |
3.2263 |
3.4413 |
| C12 |
3.7827 |
4.4648 |
4.5628 |
3.3371 |
3.0963 |
4.0583 |
2.7706 |
3.9192 |
4.1106 |
4.5586 |
4.5763 |
|
1.0980 |
1.0984 |
1.0927 |
2.5509 |
1.5004 |
2.1968 |
| H13 |
4.7795 |
5.4826 |
5.5051 |
4.4026 |
3.8942 |
4.7300 |
3.4256 |
4.5449 |
4.6157 |
5.0415 |
5.3520 |
1.0980 |
| 1.7582 |
1.7710 |
3.2826 |
2.1541 |
2.5398 |
| H14 |
4.1360 |
4.7369 |
4.9387 |
3.4320 |
3.8158 |
4.8595 |
3.5931 |
4.5104 |
4.5821 |
5.3077 |
5.0214 |
1.0984 |
1.7582 |
| 1.7664 |
3.2453 |
2.1512 |
2.5692 |
| H15 |
3.3139 |
4.1954 |
3.8878 |
2.8967 |
2.7084 |
3.6749 |
2.0896 |
4.2452 |
4.6828 |
4.7822 |
4.7980 |
1.0927 |
1.7710 |
1.7664 |
| 2.7470 |
2.1742 |
3.1119 |
| C16 |
2.5362 |
2.7880 |
3.4876 |
2.8120 |
1.5130 |
2.1393 |
2.1592 |
1.5069 |
2.1675 |
2.1573 |
2.1619 |
2.5509 |
3.2826 |
3.2453 |
2.7470 |
|
1.3418 |
2.0836 |
| C17 |
3.3843 |
3.7714 |
4.3479 |
3.2403 |
2.5179 |
3.3329 |
2.7062 |
2.4820 |
2.6125 |
3.1952 |
3.2263 |
1.5004 |
2.1541 |
2.1512 |
2.1742 |
1.3418 |
|
1.0915 |
| H18 |
4.2971 |
4.4972 |
5.3181 |
4.1286 |
3.4876 |
4.1869 |
3.7715 |
2.6428 |
2.3015 |
3.3891 |
3.4413 |
2.1968 |
2.5398 |
2.5692 |
3.1119 |
2.0836 |
1.0915 |
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Maximum atom distance is 5.5051Å
between atoms H3 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C16 |
112.848 |
|
C5 |
C16 |
C8 |
115.362 |
|
C5 |
C16 |
C17 |
123.842 |
|
C8 |
C16 |
C17 |
120.785 |
|
C12 |
C17 |
C16 |
127.823 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
109.119 |
|
C1 |
C5 |
H7 |
109.026 |
|
H2 |
C1 |
H3 |
107.706 |
|
H2 |
C1 |
H4 |
107.690 |
|
H2 |
C1 |
C5 |
111.511 |
|
H3 |
C1 |
H4 |
108.180 |
|
H3 |
C1 |
C5 |
111.086 |
|
H4 |
C1 |
C5 |
110.521 |
|
H6 |
C5 |
H7 |
106.164 |
|
H6 |
C5 |
C16 |
108.793 |
|
H7 |
C5 |
C16 |
110.663 |
|
H9 |
C8 |
H10 |
108.202 |
|
H9 |
C8 |
H11 |
107.904 |
|
H9 |
C8 |
C16 |
111.771 |
|
H10 |
C8 |
H11 |
106.515 |
|
H10 |
C8 |
C16 |
110.834 |
|
H11 |
C8 |
C16 |
111.399 |
|
C12 |
C17 |
H18 |
114.881 |
|
H13 |
C12 |
H14 |
106.474 |
|
H13 |
C12 |
H15 |
107.889 |
|
H13 |
C12 |
C17 |
110.989 |
|
H14 |
C12 |
H15 |
107.505 |
|
H14 |
C12 |
C17 |
110.689 |
|
H15 |
C12 |
C17 |
113.007 |
|
C16 |
C17 |
H18 |
117.293 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.