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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

PBEPBE/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 3.0891 -0.1647 -0.4378   -3.0880 -0.1155 0.4606
C2 2.0379 -0.2125 0.3855   -2.0382 -0.2605 -0.3530
C3 0.7747 0.5805 0.2276   -0.7762 0.5476 -0.2943
C4 -0.4750 -0.3032 0.0807   0.4754 -0.3099 -0.0445
C5 -1.7729 0.5017 -0.0223   1.7720 0.5034 -0.0419
C6 -3.0141 -0.3799 -0.1714   3.0151 -0.3518 0.2099
H7 3.0994 0.4916 -1.3112   -3.0979 0.6412 1.2487
H8 3.9764 -0.7758 -0.2693   -3.9746 -0.7439 0.3688
H9 2.0715 -0.8892 1.2474   -2.0722 -1.0362 -1.1270
H10 0.6412 1.2283 1.1124   -0.6454 1.0843 -1.2510
H11 0.8638 1.2495 -0.6434   -0.8649 1.3165 0.4899
H12 -0.3624 -0.9393 -0.8125   0.3655 -0.8340 0.9191
H13 -0.5389 -0.9906 0.9413   0.5390 -1.0960 -0.8162
H14 -1.8764 1.1375 0.8726   1.8727 1.0269 -1.0071
H15 -1.7048 1.1907 -0.8803   1.7043 1.2907 0.7270
H16 -3.9292 0.2240 -0.2448   3.9292 0.2580 0.2081
H17 -2.9517 -1.0035 -1.0753   2.9554 -0.8620 1.1824
H18 -3.1271 -1.0550 0.6896   3.1278 -1.1256 -0.5638
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3361 2.5208 3.6043 4.9250 6.1128 1.0926 1.0905 2.0976 3.2149 2.6446 3.5571 3.9682 5.2980 5.0015 7.0317 6.1320 6.3801
C2 1.3361 1.4997 2.5329 3.8984 5.0853 2.1217 2.1223 1.0963 2.1343 2.1388 2.7793 2.7485 4.1690 4.1927 6.0161 5.2588 5.2421
C3 2.5208 1.4997 1.5376 2.5610 3.9290 2.7893 3.5125 2.2094 1.1047 1.1019 2.1644 2.1688 2.7847 2.7835 4.7410 4.2536 4.2559
C4 3.6043 2.5329 1.5376 1.5306 2.5527 3.9174 4.4901 2.8617 2.1578 2.1743 1.1024 1.1034 2.1602 2.1604 3.5093 2.8215 2.8231
C5 4.9250 3.8984 2.5610 1.5306 1.5297 5.0399 5.8947 4.2809 2.7647 2.8101 2.1657 2.1629 1.1027 1.1025 2.1855 2.1826 2.1827
C6 6.1128 5.0853 3.9290 2.5527 1.5297 6.2797 7.0024 5.3043 4.1947 4.2327 2.7849 2.7817 2.1649 2.1641 1.0988 1.0999 1.1000
H7 1.0926 2.1217 2.7893 3.9174 5.0399 6.2797 1.8604 3.0838 3.5298 2.4532 3.7789 4.5287 5.4722 4.8740 7.1141 6.2376 6.7206
H8 1.0905 2.1223 3.5125 4.4901 5.8947 7.0024 1.8604 2.4376 4.1291 3.7323 4.3757 4.6798 6.2626 6.0430 7.9687 6.9786 7.1734
H9 2.0976 1.0963 2.2094 2.8617 4.2809 5.3043 3.0838 2.4376 2.5589 3.0996 3.1890 2.6303 4.4535 4.8077 6.2829 5.5354 5.2311
H10 3.2149 2.1343 1.1047 2.1578 2.7647 4.1947 3.5298 4.1291 2.5589 1.7700 3.0678 2.5191 2.5306 3.0784 4.8723 4.7619 4.4264
H11 2.6446 2.1388 1.1019 2.1743 2.8101 4.2327 2.4532 3.7323 3.0996 1.7700 2.5145 3.0817 3.1336 2.5802 4.9177 4.4520 4.7974
H12 3.5571 2.7793 2.1644 1.1024 2.1657 2.7849 3.7789 4.3757 3.1890 3.0678 2.5145 1.7635 3.0733 2.5187 3.7945 2.6034 3.1486
H13 3.9682 2.7485 2.1688 1.1034 2.1629 2.7817 4.5287 4.6798 2.6303 2.5191 3.0817 1.7635 2.5144 3.0718 3.7916 3.1446 2.6012
H14 5.2980 4.1690 2.7847 2.1602 1.1027 2.1649 5.4722 6.2626 4.4535 2.5306 3.1336 3.0733 2.5144 1.7621 2.5094 3.0878 2.5308
H15 5.0015 4.1927 2.7835 2.1604 1.1025 2.1641 4.8740 6.0430 4.8077 3.0784 2.5802 2.5187 3.0718 1.7621 2.5072 2.5312 3.0872
H16 7.0317 6.0161 4.7410 3.5093 2.1855 1.0988 7.1141 7.9687 6.2829 4.8723 4.9177 3.7945 3.7916 2.5094 2.5072 1.7754 1.7755
H17 6.1320 5.2588 4.2536 2.8215 2.1826 1.0999 6.2376 6.9786 5.5354 4.7619 4.4520 2.6034 3.1446 3.0878 2.5312 1.7754 1.7744
H18 6.3801 5.2421 4.2559 2.8231 2.1827 1.1000 6.7206 7.1734 5.2311 4.4264 4.7974 3.1486 2.6012 2.5308 3.0872 1.7755 1.7744
Maximum atom distance is 7.9687Å between atoms H8 and H16.
picture of hex-1-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 125.374 C2 C3 C4 113.000
C3 C4 C5 113.167 C4 C5 C6 113.052
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 118.838 C2 C1 H7 121.433
C2 C1 H8 121.669 C2 C3 H10 109.120
C2 C3 H11 109.641 C3 C2 H9 115.783
C3 C4 H12 109.027 C3 C4 H13 109.305
C4 C3 H10 108.380 C4 C3 H11 109.819
C4 C5 H14 109.159 C4 C5 H15 109.188
C5 C4 H12 109.609 C5 C4 H13 109.328
C5 C6 H16 111.442 C5 C6 H17 111.147
C5 C6 H18 111.150 C6 C5 H14 109.585
C6 C5 H15 109.534 H7 C1 H8 116.898
H10 C3 H11 106.672 H12 C4 H13 106.165
H14 C5 H15 106.084 H16 C6 H17 107.694
H16 C6 H18 107.699 H17 C6 H18 107.524

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