return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C6H12 ((Z)-hex-2-ene) 1A C1

1910171554
InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3- INChIKey=RYPKRALMXUUNKS-HYXAFXHYSA-N

HF/CEP-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.4587 0.9833 -0.0416   -2.4653 0.9675 -0.0128
C2 2.0025 -0.4627 -0.1615   -1.9998 -0.4723 -0.1664
C3 0.7827 -0.9697 0.1101   -0.7759 -0.9772 0.0903
C4 -0.4538 -0.2252 0.5847   0.4570 -0.2353 0.5783
C5 -1.5543 -0.1725 -0.4985   1.5539 -0.1508 -0.5065
C6 -2.8448 0.4974 0.0100   2.8414 0.5160 0.0135
H7 1.6665 1.6515 0.2883   -1.6765 1.6335 0.3300
H8 3.2873 1.0616 0.6673   -3.2923 1.0243 0.7000
H9 2.8257 1.3431 -1.0066   -2.8374 1.3464 -0.9684
H10 2.7615 -1.1564 -0.5061   -2.7552 -1.1631 -0.5245
H11 0.6470 -2.0349 -0.0455   -0.6336 -2.0376 -0.0895
H12 -0.2081 0.7856 0.9059   0.2055 0.7665 0.9228
H13 -0.8542 -0.7441 1.4607   0.8633 -0.7710 1.4413
H14 -1.1750 0.3713 -1.3670   1.1686 0.4098 -1.3615
H15 -1.7764 -1.1869 -0.8393   1.7819 -1.1558 -0.8706
H16 -3.6070 0.5287 -0.7711   3.6012 0.5700 -0.7689
H17 -3.2599 -0.0469 0.8622   3.2626 -0.0445 0.8520
H18 -2.6533 1.5239 0.3324   2.6441 1.5338 0.3594
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5210 2.5781 3.2150 4.2010 5.3260 1.0877 1.0932 1.0933 2.2104 3.5202 2.8370 4.0270 3.9160 4.8252 6.1264 5.8806 5.1541
C2 1.5210 1.3486 2.5781 3.5844 4.9444 2.1875 2.1589 2.1570 1.0845 2.0791 2.7539 3.2972 3.4993 3.9069 5.7289 5.3771 5.0859
C3 2.5781 1.3486 1.5194 2.5431 3.9142 2.7720 3.2726 3.2818 2.0810 1.0850 2.1671 2.1341 2.7952 2.7381 4.7213 4.2142 4.2513
C4 3.2150 2.5781 1.5194 1.5450 2.5630 2.8471 3.9571 3.9683 3.5207 2.2099 1.0888 1.0940 2.1646 2.1684 3.5142 2.8254 2.8215
C5 4.2010 3.5844 2.5431 1.5450 1.5403 3.7841 5.1305 4.6625 4.4265 2.9188 2.1685 2.1577 1.0927 1.0929 2.1863 2.1855 2.1854
C6 5.3260 4.9444 3.9142 2.5630 1.5403 4.6648 6.1929 5.8226 5.8678 4.3137 2.7996 2.7583 2.1680 2.1678 1.0919 1.0931 1.0929
H7 1.0877 2.1875 2.7720 2.8471 3.7841 4.6648 1.7660 1.7652 3.1168 3.8393 2.1552 3.6698 3.5289 4.6024 5.4948 5.2425 4.3218
H8 1.0932 2.1589 3.2726 3.9571 5.1305 6.1929 1.7660 1.7591 2.5637 4.1312 3.5143 4.5871 4.9525 5.7416 7.0629 6.6432 5.9679
H9 1.0933 2.1570 3.2818 3.9683 4.6625 5.8226 1.7652 1.7591 2.5499 4.1329 3.6293 4.8975 4.1328 5.2544 6.4883 6.5161 5.6431
H10 2.2104 1.0845 2.0810 3.5207 4.4265 5.8678 3.1168 2.5637 2.5499 2.3356 3.8189 4.1366 4.3095 4.5503 6.5930 6.2738 6.0998
H11 3.5202 2.0791 1.0850 2.2099 2.9188 4.3137 3.8393 4.1312 4.1329 2.3356 3.0970 2.4877 3.2949 2.6874 5.0195 4.4766 4.8682
H12 2.8370 2.7539 2.1671 1.0888 2.1685 2.7996 2.1552 3.5143 3.6293 3.8189 3.0970 1.7508 2.5046 3.0653 3.7989 3.1637 2.6178
H13 4.0270 3.2972 2.1341 1.0940 2.1577 2.7583 3.6698 4.5871 4.8975 4.1366 2.4877 1.7508 3.0567 2.5173 3.7656 2.5753 3.1071
H14 3.9160 3.4993 2.7952 2.1646 1.0927 2.1680 3.5289 4.9525 4.1328 4.3095 3.2949 2.5046 3.0567 1.7517 2.5089 3.0808 2.5302
H15 4.8252 3.9069 2.7381 2.1684 1.0929 2.1678 4.6024 5.7416 5.2544 4.5503 2.6874 3.0653 2.5173 1.7517 2.5097 2.5289 3.0806
H16 6.1264 5.7289 4.7213 3.5142 2.1863 1.0919 5.4948 7.0629 6.4883 6.5930 5.0195 3.7989 3.7656 2.5089 2.5097 1.7662 1.7658
H17 5.8806 5.3771 4.2142 2.8254 2.1855 1.0931 5.2425 6.6432 6.5161 6.2738 4.4766 3.1637 2.5753 3.0808 2.5289 1.7662 1.7653
H18 5.1541 5.0859 4.2513 2.8215 2.1854 1.0929 4.3218 5.9679 5.6431 6.0998 4.8682 2.6178 3.1071 2.5302 3.0806 1.7658 1.7653
Maximum atom distance is 7.0629Å between atoms H8 and H16.
picture of (Z)-hex-2-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 127.799 C2 C3 C4 127.934
C3 C4 C5 112.168 C4 C5 C6 112.339
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 115.036 C2 C1 H7 112.920
C2 C1 H8 110.272 C2 C1 H9 110.117
C2 C3 H11 116.957 C3 C2 H10 117.166
C3 C4 H12 111.310 C3 C4 H13 108.394
C4 C3 H11 115.094 C4 C5 H14 109.092
C4 C5 H15 109.371 C5 C4 H12 109.625
C5 C4 H13 108.479 C5 C6 H16 111.170
C5 C6 H17 111.043 C5 C6 H18 111.043
C6 C5 H14 109.680 C6 C5 H15 109.648
H7 C1 H8 108.139 H7 C1 H9 108.066
H8 C1 H9 107.125 H12 C4 H13 106.664
H14 C5 H16 93.850 H16 C6 H17 107.871
H16 C6 H18 107.843 H17 C6 H18 107.716

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