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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
Maximum atom distance is 6.5340Å between atoms H3 and H18.
picture of (E)-3-methylpent-2-ene
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
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.