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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

MP2/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 3.1068 -0.2048 -0.4609   -3.1056 -0.1556 0.4878
C2 2.0814 -0.1886 0.4143   -2.0820 -0.2360 -0.3860
C3 0.7848 0.6204 0.2170   -0.7861 0.5913 -0.2832
C4 -0.4762 -0.3066 0.1168   0.4763 -0.3172 -0.0829
C5 -1.7964 0.5129 -0.0604   1.7958 0.5184 -0.0013
C6 -3.0523 -0.4064 -0.1591   3.0532 -0.3826 0.1967
H7 3.0814 0.3827 -1.3888   -3.0791 0.5319 1.3443
H8 4.0103 -0.8027 -0.2811   -4.0086 -0.7708 0.3779
H9 2.1408 -0.7929 1.3344   -2.1425 -0.9395 -1.2326
H10 0.6495 1.3164 1.0690   -0.6536 1.1880 -1.2080
H11 0.8679 1.2315 -0.7020   -0.8681 1.3012 0.5619
H12 -0.3555 -0.9985 -0.7388   0.3584 -0.9093 0.8449
H13 -0.5483 -0.9256 1.0318   0.5474 -1.0344 -0.9231
H14 -1.9141 1.2052 0.7951   1.9108 1.1110 -0.9290
H15 -1.7219 1.1323 -0.9745   1.7224 1.2361 0.8380
H16 -3.9680 0.1968 -0.2836   3.9683 0.2317 0.2510
H17 -2.9691 -1.0896 -1.0217   2.9727 -0.9652 1.1304
H18 -3.1622 -1.0166 0.7536   3.1620 -1.0909 -0.6424
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3483 2.5558 3.6307 4.9716 6.1698 1.0986 1.0982 2.1218 3.2700 2.6709 3.5630 4.0134 5.3643 5.0367 7.0884 6.1655 6.4370
C2 1.3483 1.5409 2.5775 3.9691 5.1702 2.1396 2.1405 1.1024 2.1780 2.1760 2.8149 2.7999 4.2487 4.2589 6.1017 5.3273 5.3194
C3 2.5558 1.5409 1.5682 2.5982 3.9898 2.8124 3.5605 2.2549 1.1085 1.1067 2.1987 2.1979 2.8214 2.8223 4.7978 4.3069 4.3066
C4 3.6307 2.5775 1.5682 1.5639 2.5928 3.9241 4.5313 2.9270 2.1927 2.2006 1.1069 1.1070 2.1939 2.1940 3.5506 2.8502 2.8504
C5 4.9716 3.9691 2.5982 1.5639 1.5595 5.0571 5.9579 4.3762 2.8113 2.8331 2.1955 2.1954 1.1068 1.1068 2.2059 2.2062 2.2062
C6 6.1698 5.1702 3.9898 2.5928 1.5595 6.3053 7.0748 5.4174 4.2638 4.2831 2.8212 2.8210 2.1916 2.1914 1.1035 1.1035 1.1035
H7 1.0986 2.1396 2.8124 3.9241 5.0571 6.3053 1.8695 3.1117 3.5815 2.4682 3.7607 4.5547 5.5138 4.8792 7.1380 6.2379 6.7477
H8 1.0982 2.1405 3.5605 4.5313 5.9579 7.0748 1.8695 2.4708 4.1962 3.7669 4.3941 4.7455 6.3473 6.0897 8.0407 7.0244 7.2500
H9 2.1218 1.1024 2.2549 2.9270 4.3762 5.4174 3.1117 2.4708 2.5968 3.1409 3.2514 2.7093 4.5525 4.8947 6.3964 5.6347 5.3394
H10 3.2700 2.1780 1.1085 2.1927 2.8113 4.2638 3.5815 4.1962 2.5968 1.7864 3.1043 2.5421 2.5806 3.1359 4.9401 4.8222 4.4802
H11 2.6709 2.1760 1.1067 2.2006 2.8331 4.2831 2.4682 3.7669 3.1409 1.7864 2.5438 3.1087 3.1593 2.6060 4.9631 4.4958 4.8389
H12 3.5630 2.8149 2.1987 1.1069 2.1955 2.8212 3.7607 4.3941 3.2514 3.1043 2.5438 1.7825 3.1045 2.5423 3.8322 2.6304 3.1789
H13 4.0134 2.7999 2.1979 1.1070 2.1954 2.8210 4.5547 4.7455 2.7093 2.5421 3.1087 1.7825 2.5420 3.1045 3.8320 3.1787 2.6303
H14 5.3643 4.2487 2.8214 2.1939 1.1068 2.1916 5.5138 6.3473 4.5525 2.5806 3.1593 3.1045 2.5420 1.7815 2.5296 3.1112 2.5487
H15 5.0367 4.2589 2.8223 2.1940 1.1068 2.1914 4.8792 6.0897 4.8947 3.1359 2.6060 2.5423 3.1045 1.7815 2.5293 2.5484 3.1111
H16 7.0884 6.1017 4.7978 3.5506 2.2059 1.1035 7.1380 8.0407 6.3964 4.9401 4.9631 3.8322 3.8320 2.5296 2.5293 1.7881 1.7881
H17 6.1655 5.3273 4.3069 2.8502 2.2062 1.1035 6.2379 7.0244 5.6347 4.8222 4.4958 2.6304 3.1787 3.1112 2.5484 1.7881 1.7873
H18 6.4370 5.3194 4.3066 2.8504 2.2062 1.1035 6.7477 7.2500 5.3394 4.4802 4.8389 3.1789 2.6303 2.5487 3.1111 1.7881 1.7873
Maximum atom distance is 8.0407Å 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 124.274 C2 C3 C4 111.990
C3 C4 C5 112.102 C4 C5 C6 112.219
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.613 C2 C1 H7 121.621
C2 C1 H8 121.737 C2 C3 H10 109.500
C2 C3 H11 109.454 C3 C2 H9 116.108
C3 C4 H12 109.339 C3 C4 H13 109.274
C4 C3 H10 108.792 C4 C3 H11 109.499
C4 C5 H14 109.269 C4 C5 H15 109.275
C5 C4 H12 109.387 C5 C4 H13 109.368
C5 C6 H16 110.688 C5 C6 H17 110.715
C5 C6 H18 110.721 C6 C5 H14 109.389
C6 C5 H15 109.376 H7 C1 H8 116.642
H10 C3 H11 107.499 H12 C4 H13 107.248
H14 C5 H15 107.183 H16 C6 H17 108.230
H16 C6 H18 108.230 H17 C6 H18 108.160

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