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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 (hex-1-ene)
1A' CS
1910171554
InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3 INChIKey=LIKMAJRDDDTEIG-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
3.0630 |
-0.1639 |
-0.4322 |
|
-3.0620 |
-0.1177 |
0.4541 |
| C2 |
2.0322 |
-0.2134 |
0.3777 |
|
-2.0324 |
-0.2586 |
-0.3466 |
| C3 |
0.7700 |
0.5796 |
0.2235 |
|
-0.7714 |
0.5487 |
-0.2874 |
| C4 |
-0.4706 |
-0.3022 |
0.0813 |
|
0.4710 |
-0.3089 |
-0.0469 |
| C5 |
-1.7619 |
0.4996 |
-0.0230 |
|
1.7610 |
0.5016 |
-0.0382 |
| C6 |
-2.9971 |
-0.3788 |
-0.1671 |
|
2.9980 |
-0.3524 |
0.2039 |
| H7 |
3.0715 |
0.4788 |
-1.2930 |
|
-3.0701 |
0.6200 |
1.2350 |
| H8 |
3.9367 |
-0.7624 |
-0.2625 |
|
-3.9349 |
-0.7331 |
0.3562 |
| H9 |
2.0756 |
-0.8757 |
1.2262 |
|
-2.0762 |
-1.0144 |
-1.1131 |
| H10 |
0.6471 |
1.2184 |
1.0945 |
|
-0.6512 |
1.0831 |
-1.2265 |
| H11 |
0.8543 |
1.2358 |
-0.6355 |
|
-0.8554 |
1.2995 |
0.4904 |
| H12 |
-0.3604 |
-0.9313 |
-0.7967 |
|
0.3634 |
-0.8326 |
0.8981 |
| H13 |
-0.5324 |
-0.9746 |
0.9329 |
|
0.5325 |
-1.0748 |
-0.8154 |
| H14 |
-1.8668 |
1.1279 |
0.8567 |
|
1.8633 |
1.0244 |
-0.9847 |
| H15 |
-1.6982 |
1.1736 |
-0.8722 |
|
1.6977 |
1.2689 |
0.7277 |
| H16 |
-3.8969 |
0.2198 |
-0.2396 |
|
3.8969 |
0.2520 |
0.2051 |
| H17 |
-2.9369 |
-0.9950 |
-1.0572 |
|
2.9405 |
-0.8620 |
1.1592 |
| H18 |
-3.1078 |
-1.0407 |
0.6846 |
|
3.1085 |
-1.1079 |
-0.5660 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3119 |
2.4982 |
3.5734 |
4.8875 |
6.0697 |
1.0743 |
1.0725 |
2.0572 |
3.1746 |
2.6228 |
3.5273 |
3.9304 |
5.2567 |
4.9651 |
6.9732 |
6.0894 |
6.3321 |
| C2 |
1.3119 |
|
1.4985 |
2.5218 |
3.8812 |
5.0613 |
2.0857 |
2.0829 |
1.0773 |
2.1171 |
2.1246 |
2.7602 |
2.7322 |
4.1509 |
4.1715 |
5.9768 |
5.2308 |
5.2152 |
| C3 |
2.4982 |
1.4985 |
|
1.5287 |
2.5451 |
3.9066 |
2.7580 |
3.4735 |
2.1972 |
1.0871 |
1.0842 |
2.1450 |
2.1482 |
2.7666 |
2.7650 |
4.7036 |
4.2262 |
4.2279 |
| C4 |
3.5734 |
2.5218 |
1.5287 |
|
1.5236 |
2.5398 |
3.8788 |
4.4446 |
2.8500 |
2.1420 |
2.1528 |
1.0857 |
1.0868 |
2.1438 |
2.1434 |
3.4807 |
2.8034 |
2.8044 |
| C5 |
4.8875 |
3.8812 |
2.5451 |
1.5236 |
|
1.5225 |
4.9975 |
5.8416 |
4.2636 |
2.7511 |
2.7859 |
2.1471 |
2.1444 |
1.0861 |
1.0860 |
2.1641 |
2.1643 |
2.1645 |
| C6 |
6.0697 |
5.0613 |
3.9066 |
2.5398 |
1.5225 |
| 6.2314 |
6.9450 |
5.2840 |
4.1741 |
4.2023 |
2.7665 |
2.7639 |
2.1438 |
2.1434 |
1.0832 |
1.0842 |
1.0843 |
| H7 |
1.0743 |
2.0857 |
2.7580 |
3.8788 |
4.9975 |
6.2314 |
| 1.8306 |
3.0286 |
3.4821 |
2.4334 |
3.7433 |
4.4783 |
5.4249 |
4.8384 |
7.0523 |
6.1911 |
6.6636 |
| H8 |
1.0725 |
2.0829 |
3.4735 |
4.4446 |
5.8416 |
6.9450 |
1.8306 |
| 2.3860 |
4.0726 |
3.6923 |
4.3335 |
4.6311 |
6.2053 |
5.9893 |
7.8950 |
6.9233 |
7.1134 |
| H9 |
2.0572 |
1.0773 |
2.1972 |
2.8500 |
4.2636 |
5.2840 |
3.0286 |
2.3860 |
| 2.5383 |
3.0685 |
3.1669 |
2.6263 |
4.4377 |
4.7796 |
6.2466 |
5.5094 |
5.2143 |
| H10 |
3.1746 |
2.1171 |
1.0871 |
2.1420 |
2.7511 |
4.1741 |
3.4821 |
4.0726 |
2.5383 |
| 1.7424 |
3.0353 |
2.4953 |
2.5267 |
3.0611 |
4.8399 |
4.7302 |
4.4013 |
| H11 |
2.6228 |
2.1246 |
1.0842 |
2.1528 |
2.7859 |
4.2023 |
2.4334 |
3.6923 |
3.0685 |
1.7424 |
| 2.4895 |
3.0444 |
3.1052 |
2.5642 |
4.8747 |
4.4190 |
4.7564 |
| H12 |
3.5273 |
2.7602 |
2.1450 |
1.0857 |
2.1471 |
2.7665 |
3.7433 |
4.3335 |
3.1669 |
3.0353 |
2.4895 |
| 1.7387 |
3.0402 |
2.4952 |
3.7606 |
2.5905 |
3.1232 |
| H13 |
3.9304 |
2.7322 |
2.1482 |
1.0868 |
2.1444 |
2.7639 |
4.4783 |
4.6311 |
2.6263 |
2.4953 |
3.0444 |
1.7387 |
| 2.4913 |
3.0384 |
3.7578 |
3.1213 |
2.5882 |
| H14 |
5.2567 |
4.1509 |
2.7666 |
2.1438 |
1.0861 |
2.1438 |
5.4249 |
6.2053 |
4.4377 |
2.5267 |
3.1052 |
3.0402 |
2.4913 |
| 1.7377 |
2.4795 |
3.0520 |
2.5045 |
| H15 |
4.9651 |
4.1715 |
2.7650 |
2.1434 |
1.0860 |
2.1434 |
4.8384 |
5.9893 |
4.7796 |
3.0611 |
2.5642 |
2.4952 |
3.0384 |
1.7377 |
| 2.4787 |
2.5043 |
3.0518 |
| H16 |
6.9732 |
5.9768 |
4.7036 |
3.4807 |
2.1641 |
1.0832 |
7.0523 |
7.8950 |
6.2466 |
4.8399 |
4.8747 |
3.7606 |
3.7578 |
2.4795 |
2.4787 |
| 1.7509 |
1.7509 |
| H17 |
6.0894 |
5.2308 |
4.2262 |
2.8034 |
2.1643 |
1.0842 |
6.1911 |
6.9233 |
5.5094 |
4.7302 |
4.4190 |
2.5905 |
3.1213 |
3.0520 |
2.5043 |
1.7509 |
| 1.7507 |
| H18 |
6.3321 |
5.2152 |
4.2279 |
2.8044 |
2.1645 |
1.0843 |
6.6636 |
7.1134 |
5.2143 |
4.4013 |
4.7564 |
3.1232 |
2.5882 |
2.5045 |
3.0518 |
1.7509 |
1.7507 |
|
Maximum atom distance is 7.8950Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.338 |
|
C2 |
C3 |
C4 |
112.824 |
|
C3 |
C4 |
C5 |
112.993 |
|
C4 |
C5 |
C6 |
112.981 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.538 |
|
C2 |
C1 |
H7 |
121.559 |
|
C2 |
C1 |
H8 |
121.426 |
|
C2 |
C3 |
H10 |
108.889 |
|
C2 |
C3 |
H11 |
109.649 |
|
C3 |
C2 |
H9 |
116.123 |
|
C3 |
C4 |
H12 |
109.090 |
|
C3 |
C4 |
H13 |
109.279 |
|
C4 |
C3 |
H10 |
108.770 |
|
C4 |
C3 |
H11 |
109.788 |
|
C4 |
C5 |
H14 |
109.322 |
|
C4 |
C5 |
H15 |
109.297 |
|
C5 |
C4 |
H12 |
109.608 |
|
C5 |
C4 |
H13 |
109.331 |
|
C5 |
C6 |
H16 |
111.187 |
|
C5 |
C6 |
H17 |
111.139 |
|
C5 |
C6 |
H18 |
111.145 |
|
C6 |
C5 |
H14 |
109.393 |
|
C6 |
C5 |
H15 |
109.364 |
|
H7 |
C1 |
H8 |
117.014 |
|
H10 |
C3 |
H11 |
106.728 |
|
H12 |
C4 |
H13 |
106.321 |
|
H14 |
C5 |
H15 |
106.262 |
|
H16 |
C6 |
H17 |
107.771 |
|
H16 |
C6 |
H18 |
107.762 |
|
H17 |
C6 |
H18 |
107.670 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.