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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 ((E)-3-methylpent-2-ene)
1A C1
1910171554
InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4+ INChIKey=BEQGRRJLJLVQAQ-GQCTYLIASA-N
HF/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.5283 |
-0.3428 |
0.2506 |
|
-2.5316 |
0.3171 |
0.2506 |
| H2 |
-2.8383 |
-0.8624 |
1.1541 |
|
-2.8469 |
0.8335 |
1.1541 |
| H3 |
-3.2039 |
-0.6584 |
-0.5409 |
|
-3.2104 |
0.6258 |
-0.5409 |
| H4 |
-2.6800 |
0.7157 |
0.4135 |
|
-2.6726 |
-0.7428 |
0.4135 |
| C5 |
-0.0871 |
1.5996 |
-0.0568 |
|
-0.0709 |
-1.6004 |
-0.0568 |
| H6 |
-1.0905 |
1.9968 |
0.0034 |
|
-1.0702 |
-2.0078 |
0.0034 |
| H7 |
0.4095 |
2.0830 |
-0.8945 |
|
0.4306 |
-2.0787 |
-0.8945 |
| H8 |
0.4413 |
1.9045 |
0.8425 |
|
0.4606 |
-1.8999 |
0.8424 |
| C9 |
2.3442 |
-0.3366 |
0.5446 |
|
2.3407 |
0.3604 |
0.5446 |
| H10 |
1.9994 |
-0.8104 |
1.4585 |
|
1.9911 |
0.8307 |
1.4585 |
| H11 |
2.5568 |
0.7037 |
0.7671 |
|
2.5639 |
-0.6778 |
0.7671 |
| C12 |
1.3019 |
-0.4829 |
-0.5713 |
|
1.2970 |
0.4961 |
-0.5713 |
| H13 |
1.6800 |
0.0035 |
-1.4693 |
|
1.6799 |
0.0135 |
-1.4693 |
| H14 |
1.1916 |
-1.5347 |
-0.8135 |
|
1.1759 |
1.5467 |
-0.8135 |
| C15 |
-1.1076 |
-0.6985 |
-0.0953 |
|
-1.1146 |
0.6872 |
-0.0953 |
| H16 |
-0.9488 |
-1.7550 |
-0.2496 |
|
-0.9665 |
1.7453 |
-0.2495 |
| C17 |
-0.0560 |
0.0977 |
-0.2262 |
|
-0.0550 |
-0.0983 |
-0.2262 |
| H18 |
3.2798 |
-0.8056 |
0.2554 |
|
3.2714 |
0.8389 |
0.2554 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
H13 |
H14 |
C15 |
H16 |
C17 |
H18 |
| C1 |
|
1.0874 |
1.0874 |
1.0816 |
3.1347 |
2.7572 |
3.9782 |
3.7708 |
4.8813 |
4.7093 |
5.2173 |
3.9199 |
4.5593 |
4.0485 |
1.5048 |
2.1770 |
2.5560 |
5.8264 |
| H2 |
1.0874 |
| 1.7459 |
1.7503 |
3.8854 |
3.5431 |
4.8394 |
4.3021 |
5.2446 |
4.8475 |
5.6311 |
4.5014 |
5.2959 |
4.5347 |
2.1408 |
2.5174 |
3.2508 |
6.1840 |
| H3 |
1.0874 |
1.7459 |
| 1.7531 |
3.8791 |
3.4369 |
4.5493 |
4.6657 |
5.6624 |
5.5762 |
6.0623 |
4.5093 |
5.0152 |
4.4902 |
2.1435 |
2.5245 |
3.2526 |
6.5340 |
| H4 |
1.0816 |
1.7503 |
1.7531 |
| 2.7795 |
2.0823 |
3.6229 |
3.3675 |
5.1349 |
5.0317 |
5.2488 |
4.2734 |
4.8023 |
4.6432 |
2.1752 |
3.0889 |
2.7706 |
6.1529 |
| C5 |
3.1347 |
3.8854 |
3.8791 |
2.7795 |
|
1.0808 |
1.0872 |
1.0867 |
3.1657 |
3.5296 |
2.9106 |
2.5555 |
2.7686 |
3.4687 |
2.5148 |
3.4689 |
1.5117 |
4.1495 |
| H6 |
2.7572 |
3.5431 |
3.4369 |
2.0823 |
1.0808 |
| 1.7503 |
1.7490 |
4.1875 |
4.4210 |
3.9444 |
3.4932 |
3.7172 |
4.2833 |
2.6972 |
3.7630 |
2.1747 |
5.1977 |
| H7 |
3.9782 |
4.8394 |
4.5493 |
3.6229 |
1.0872 |
1.7503 |
| 1.7464 |
3.4159 |
4.0541 |
3.0454 |
2.7358 |
2.5037 |
3.7021 |
3.2675 |
4.1220 |
2.1458 |
4.2314 |
| H8 |
3.7708 |
4.3021 |
4.6657 |
3.3675 |
1.0867 |
1.7490 |
1.7464 |
| 2.9551 |
3.1903 |
2.4337 |
2.9050 |
3.2392 |
3.8902 |
3.1708 |
4.0641 |
2.1573 |
3.9682 |
| C9 |
4.8813 |
5.2446 |
5.6624 |
5.1349 |
3.1657 |
4.1875 |
3.4159 |
2.9551 |
|
1.0856 |
1.0849 |
1.5339 |
2.1477 |
2.1467 |
3.5292 |
3.6724 |
2.5581 |
1.0858 |
| H10 |
4.7093 |
4.8475 |
5.5762 |
5.0317 |
3.5296 |
4.4210 |
4.0541 |
3.1903 |
1.0856 |
| 1.7554 |
2.1711 |
3.0555 |
2.5177 |
3.4757 |
3.5357 |
2.8085 |
1.7569 |
| H11 |
5.2173 |
5.6311 |
6.0623 |
5.2488 |
2.9106 |
3.9444 |
3.0454 |
2.4337 |
1.0849 |
1.7554 |
| 2.1850 |
2.5021 |
3.0615 |
4.0172 |
4.4010 |
2.8602 |
1.7500 |
| C12 |
3.9199 |
4.5014 |
4.5093 |
4.2734 |
2.5555 |
3.4932 |
2.7358 |
2.9050 |
1.5339 |
2.1711 |
2.1850 |
|
1.0890 |
1.0850 |
2.4655 |
2.6053 |
1.5166 |
2.1678 |
| H13 |
4.5593 |
5.2959 |
5.0152 |
4.8023 |
2.7686 |
3.7172 |
2.5037 |
3.2392 |
2.1477 |
3.0555 |
2.5021 |
1.0890 |
| 1.7421 |
3.1861 |
3.3898 |
2.1373 |
2.4876 |
| H14 |
4.0485 |
4.5347 |
4.4902 |
4.6432 |
3.4687 |
4.2833 |
3.7021 |
3.8902 |
2.1467 |
2.5177 |
3.0615 |
1.0850 |
1.7421 |
| 2.5498 |
2.2243 |
2.1369 |
2.4566 |
| C15 |
1.5048 |
2.1408 |
2.1435 |
2.1752 |
2.5148 |
2.6972 |
3.2675 |
3.1708 |
3.5292 |
3.4757 |
4.0172 |
2.4655 |
3.1861 |
2.5498 |
|
1.0795 |
1.3255 |
4.4027 |
| H16 |
2.1770 |
2.5174 |
2.5245 |
3.0889 |
3.4689 |
3.7630 |
4.1220 |
4.0641 |
3.6724 |
3.5357 |
4.4010 |
2.6053 |
3.3898 |
2.2243 |
1.0795 |
| 2.0567 |
4.3631 |
| C17 |
2.5560 |
3.2508 |
3.2526 |
2.7706 |
1.5117 |
2.1747 |
2.1458 |
2.1573 |
2.5581 |
2.8085 |
2.8602 |
1.5166 |
2.1373 |
2.1369 |
1.3255 |
2.0567 |
| 3.4893 |
| H18 |
5.8264 |
6.1840 |
6.5340 |
6.1529 |
4.1495 |
5.1977 |
4.2314 |
3.9682 |
1.0858 |
1.7569 |
1.7500 |
2.1678 |
2.4876 |
2.4566 |
4.4027 |
4.3631 |
3.4893 |
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Maximum atom distance is 6.5340Å
between atoms H3 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C15 |
C17 |
129.026 |
|
C5 |
C17 |
C12 |
115.100 |
|
C5 |
C17 |
C15 |
124.711 |
|
C9 |
C12 |
C17 |
113.976 |
|
C12 |
C17 |
C15 |
120.189 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C15 |
H16 |
113.773 |
|
H2 |
C1 |
H3 |
106.794 |
|
H2 |
C1 |
H4 |
107.604 |
|
H2 |
C1 |
C15 |
110.317 |
|
H3 |
C1 |
H4 |
107.849 |
|
H3 |
C1 |
C15 |
110.525 |
|
H4 |
C1 |
C15 |
113.480 |
|
H6 |
C5 |
H7 |
107.672 |
|
H6 |
C5 |
H8 |
107.591 |
|
H6 |
C5 |
C17 |
112.980 |
|
H7 |
C5 |
H8 |
106.906 |
|
H7 |
C5 |
C17 |
110.242 |
|
H8 |
C5 |
C17 |
111.191 |
|
C9 |
C12 |
H13 |
108.747 |
|
C9 |
C12 |
H14 |
108.900 |
|
H10 |
C9 |
H11 |
107.946 |
|
H10 |
C9 |
C12 |
110.792 |
|
H10 |
C9 |
H18 |
108.023 |
|
H11 |
C9 |
C12 |
111.949 |
|
H11 |
C9 |
H18 |
107.455 |
|
C12 |
C9 |
H18 |
110.519 |
|
H13 |
C12 |
H14 |
106.513 |
|
H13 |
C12 |
C17 |
109.118 |
|
H14 |
C12 |
C17 |
109.320 |
|
H16 |
C15 |
C17 |
117.201 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.