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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
B2PLYP=FULL/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
3.0768 |
-0.1751 |
-0.4428 |
|
-3.0756 |
-0.1299 |
0.4662 |
| C2 |
2.0362 |
-0.2064 |
0.3917 |
|
-2.0368 |
-0.2497 |
-0.3624 |
| C3 |
0.7734 |
0.5879 |
0.2261 |
|
-0.7747 |
0.5592 |
-0.2863 |
| C4 |
-0.4724 |
-0.2986 |
0.0910 |
|
0.4726 |
-0.3062 |
-0.0594 |
| C5 |
-1.7695 |
0.5010 |
-0.0351 |
|
1.7689 |
0.5039 |
-0.0232 |
| C6 |
-3.0066 |
-0.3855 |
-0.1669 |
|
3.0074 |
-0.3619 |
0.2004 |
| H7 |
3.0781 |
0.4603 |
-1.3214 |
|
-3.0758 |
0.5965 |
1.2713 |
| H8 |
3.9599 |
-0.7786 |
-0.2756 |
|
-3.9582 |
-0.7490 |
0.3671 |
| H9 |
2.0768 |
-0.8603 |
1.2604 |
|
-2.0784 |
-0.9934 |
-1.1555 |
| H10 |
0.6411 |
1.2475 |
1.0926 |
|
-0.6453 |
1.1218 |
-1.2191 |
| H11 |
0.8606 |
1.2367 |
-0.6510 |
|
-0.8609 |
1.2986 |
0.5160 |
| H12 |
-0.3549 |
-0.9486 |
-0.7824 |
|
0.3579 |
-0.8584 |
0.8792 |
| H13 |
-0.5397 |
-0.9631 |
0.9601 |
|
0.5389 |
-1.0603 |
-0.8521 |
| H14 |
-1.8767 |
1.1527 |
0.8386 |
|
1.8732 |
1.0578 |
-0.9622 |
| H15 |
-1.7001 |
1.1645 |
-0.9036 |
|
1.7005 |
1.2570 |
0.7689 |
| H16 |
-3.9167 |
0.2101 |
-0.2570 |
|
3.9170 |
0.2410 |
0.2237 |
| H17 |
-2.9382 |
-1.0256 |
-1.0495 |
|
2.9419 |
-0.9032 |
1.1470 |
| H18 |
-3.1180 |
-1.0351 |
0.7044 |
|
3.1179 |
-1.1014 |
-0.5960 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3342 |
2.5170 |
3.5913 |
4.9102 |
6.0933 |
1.0843 |
1.0826 |
2.0905 |
3.2115 |
2.6359 |
3.5341 |
3.9583 |
5.2860 |
4.9825 |
7.0066 |
6.1050 |
6.3586 |
| C2 |
1.3342 |
|
1.5009 |
2.5282 |
3.8943 |
5.0767 |
2.1130 |
2.1150 |
1.0881 |
2.1333 |
2.1334 |
2.7652 |
2.7442 |
4.1662 |
4.1853 |
6.0026 |
5.2433 |
5.2298 |
| C3 |
2.5170 |
1.5009 |
|
1.5350 |
2.5577 |
3.9230 |
2.7790 |
3.5032 |
2.2058 |
1.0970 |
1.0945 |
2.1566 |
2.1607 |
2.7780 |
2.7798 |
4.7301 |
4.2434 |
4.2434 |
| C4 |
3.5913 |
2.5282 |
1.5350 |
|
1.5290 |
2.5487 |
3.8958 |
4.4732 |
2.8603 |
2.1526 |
2.1644 |
1.0950 |
1.0961 |
2.1534 |
2.1535 |
3.4990 |
2.8123 |
2.8139 |
| C5 |
4.9102 |
3.8943 |
2.5577 |
1.5290 |
|
1.5276 |
5.0155 |
5.8754 |
4.2808 |
2.7641 |
2.7996 |
2.1589 |
2.1556 |
1.0952 |
1.0951 |
2.1782 |
2.1737 |
2.1737 |
| C6 |
6.0933 |
5.0767 |
3.9230 |
2.5487 |
1.5276 |
| 6.2507 |
6.9783 |
5.3012 |
4.1903 |
4.2215 |
2.7798 |
2.7730 |
2.1573 |
2.1569 |
1.0915 |
1.0924 |
1.0924 |
| H7 |
1.0843 |
2.1130 |
2.7790 |
3.8958 |
5.0155 |
6.2507 |
| 1.8456 |
3.0679 |
3.5194 |
2.4432 |
3.7498 |
4.5078 |
5.4493 |
4.8478 |
7.0798 |
6.2030 |
6.6882 |
| H8 |
1.0826 |
2.1150 |
3.5032 |
4.4732 |
5.8754 |
6.9783 |
1.8456 |
| 2.4314 |
4.1220 |
3.7159 |
4.3477 |
4.6698 |
6.2479 |
6.0171 |
7.9384 |
6.9457 |
7.1500 |
| H9 |
2.0905 |
1.0881 |
2.2058 |
2.8603 |
4.2808 |
5.3012 |
3.0679 |
2.4314 |
| 2.5557 |
3.0870 |
3.1771 |
2.6356 |
4.4564 |
4.8008 |
6.2746 |
5.5238 |
5.2274 |
| H10 |
3.2115 |
2.1333 |
1.0970 |
2.1526 |
2.7641 |
4.1903 |
3.5194 |
4.1220 |
2.5557 |
| 1.7574 |
3.0545 |
2.5097 |
2.5324 |
3.0778 |
4.8654 |
4.7504 |
4.4150 |
| H11 |
2.6359 |
2.1334 |
1.0945 |
2.1644 |
2.7996 |
4.2215 |
2.4432 |
3.7159 |
3.0870 |
1.7574 |
| 2.5040 |
3.0652 |
3.1175 |
2.5741 |
4.9023 |
4.4393 |
4.7778 |
| H12 |
3.5341 |
2.7652 |
2.1566 |
1.0950 |
2.1589 |
2.7798 |
3.7498 |
4.3477 |
3.1771 |
3.0545 |
2.5040 |
| 1.7524 |
3.0592 |
2.5079 |
3.7822 |
2.5982 |
3.1390 |
| H13 |
3.9583 |
2.7442 |
2.1607 |
1.0961 |
2.1556 |
2.7730 |
4.5078 |
4.6698 |
2.6356 |
2.5097 |
3.0652 |
1.7524 |
| 2.5058 |
3.0573 |
3.7766 |
3.1297 |
2.5921 |
| H14 |
5.2860 |
4.1662 |
2.7780 |
2.1534 |
1.0952 |
2.1573 |
5.4493 |
6.2479 |
4.4564 |
2.5324 |
3.1175 |
3.0592 |
2.5058 |
| 1.7511 |
2.5001 |
3.0719 |
2.5190 |
| H15 |
4.9825 |
4.1853 |
2.7798 |
2.1535 |
1.0951 |
2.1569 |
4.8478 |
6.0171 |
4.8008 |
3.0778 |
2.5741 |
2.5079 |
3.0573 |
1.7511 |
| 2.4985 |
2.5201 |
3.0716 |
| H16 |
7.0066 |
6.0026 |
4.7301 |
3.4990 |
2.1782 |
1.0915 |
7.0798 |
7.9384 |
6.2746 |
4.8654 |
4.9023 |
3.7822 |
3.7766 |
2.5001 |
2.4985 |
| 1.7642 |
1.7642 |
| H17 |
6.1050 |
5.2433 |
4.2434 |
2.8123 |
2.1737 |
1.0924 |
6.2030 |
6.9457 |
5.5238 |
4.7504 |
4.4393 |
2.5982 |
3.1297 |
3.0719 |
2.5201 |
1.7642 |
| 1.7631 |
| H18 |
6.3586 |
5.2298 |
4.2434 |
2.8139 |
2.1737 |
1.0924 |
6.6882 |
7.1500 |
5.2274 |
4.4150 |
4.7778 |
3.1390 |
2.5921 |
2.5190 |
3.0716 |
1.7642 |
1.7631 |
|
Maximum atom distance is 7.9384Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.085 |
|
C2 |
C3 |
C4 |
112.764 |
|
C3 |
C4 |
C5 |
113.187 |
|
C4 |
C5 |
C6 |
112.990 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.968 |
|
C2 |
C1 |
H7 |
121.430 |
|
C2 |
C1 |
H8 |
121.770 |
|
C2 |
C3 |
H10 |
109.420 |
|
C2 |
C3 |
H11 |
109.575 |
|
C3 |
C2 |
H9 |
115.942 |
|
C3 |
C4 |
H12 |
109.018 |
|
C3 |
C4 |
H13 |
109.276 |
|
C4 |
C3 |
H10 |
108.598 |
|
C4 |
C3 |
H11 |
109.662 |
|
C4 |
C5 |
H14 |
109.172 |
|
C4 |
C5 |
H15 |
109.183 |
|
C5 |
C4 |
H12 |
109.612 |
|
C5 |
C4 |
H13 |
109.296 |
|
C5 |
C6 |
H16 |
111.452 |
|
C5 |
C6 |
H17 |
111.039 |
|
C5 |
C6 |
H18 |
111.035 |
|
C6 |
C5 |
H14 |
109.563 |
|
C6 |
C5 |
H15 |
109.545 |
|
H7 |
C1 |
H8 |
116.800 |
|
H10 |
C3 |
H11 |
106.630 |
|
H12 |
C4 |
H13 |
106.214 |
|
H14 |
C5 |
H15 |
106.159 |
|
H16 |
C6 |
H17 |
107.773 |
|
H16 |
C6 |
H18 |
107.769 |
|
H17 |
C6 |
H18 |
107.601 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.