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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
Maximum atom distance is 5.5051Å between atoms H3 and H13.
picture of (Z)-3-methylpent-2-ene
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
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

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