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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

wB97X-D/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 3.0677 -0.1657 -0.4313   -3.0666 -0.1186 0.4539
C2 2.0258 -0.2130 0.3832   -2.0261 -0.2594 -0.3515
C3 0.7686 0.5822 0.2229   -0.7700 0.5509 -0.2880
C4 -0.4706 -0.3018 0.0737   0.4710 -0.3076 -0.0388
C5 -1.7618 0.5016 -0.0211   1.7610 0.5033 -0.0413
C6 -2.9948 -0.3810 -0.1665   2.9957 -0.3544 0.2040
H7 3.0786 0.4873 -1.2979   -3.0770 0.6314 1.2381
H8 3.9485 -0.7721 -0.2602   -3.9467 -0.7422 0.3568
H9 2.0573 -0.8852 1.2384   -2.0580 -1.0272 -1.1221
H10 0.6370 1.2243 1.1015   -0.6411 1.0859 -1.2360
H11 0.8566 1.2452 -0.6428   -0.8575 1.3107 0.4943
H12 -0.3597 -0.9272 -0.8177   0.3628 -0.8246 0.9199
H13 -0.5316 -0.9871 0.9263   0.5316 -1.0880 -0.8054
H14 -1.8620 1.1271 0.8716   1.8585 1.0200 -1.0014
H15 -1.6991 1.1876 -0.8718   1.6986 1.2840 0.7233
H16 -3.9060 0.2165 -0.2282   3.9061 0.2476 0.1934
H17 -2.9338 -0.9926 -1.0700   2.9374 -0.8561 1.1729
H18 -3.0947 -1.0577 0.6856   3.0953 -1.1261 -0.5632
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3233 2.5046 3.5767 4.8926 6.0720 1.0852 1.0830 2.0800 3.1921 2.6314 3.5322 3.9335 5.2603 4.9747 6.9871 6.0917 6.3260
C2 1.3233 1.4962 2.5170 3.8756 5.0534 2.1036 2.1032 1.0882 2.1237 2.1322 2.7646 2.7266 4.1412 4.1727 5.9787 5.2265 5.1985
C3 2.5046 1.4962 1.5294 2.5434 3.9041 2.7673 3.4899 2.2012 1.0961 1.0940 2.1527 2.1559 2.7637 2.7667 4.7105 4.2260 4.2223
C4 3.5767 2.5170 1.5294 1.5237 2.5368 3.8860 4.4566 2.8438 2.1475 2.1606 1.0946 1.0956 2.1481 2.1498 3.4874 2.8022 2.7985
C5 4.8926 3.8756 2.5434 1.5237 1.5233 5.0060 5.8556 4.2539 2.7454 2.7921 2.1546 2.1511 1.0947 1.0946 2.1729 2.1694 2.1697
C6 6.0720 5.0534 3.9041 2.5368 1.5233 6.2386 6.9549 5.2680 4.1683 4.2077 2.7687 2.7620 2.1530 2.1533 1.0914 1.0927 1.0927
H7 1.0852 2.1036 2.7673 3.8860 5.0060 6.2386 1.8493 3.0594 3.5017 2.4374 3.7488 4.4894 5.4338 4.8475 7.0712 6.1960 6.6657
H8 1.0830 2.1032 3.4899 4.4566 5.8556 6.9549 1.8493 2.4156 4.0995 3.7117 4.3469 4.6396 6.2170 6.0092 7.9166 6.9333 7.1122
H9 2.0800 1.0882 2.2012 2.8438 4.2539 5.2680 3.0594 2.4156 2.5467 3.0854 3.1735 2.6097 4.4209 4.7812 6.2391 5.5001 5.1845
H10 3.1921 2.1237 1.0961 2.1475 2.7454 4.1683 3.5017 4.0995 2.5467 1.7582 3.0505 2.5073 2.5114 3.0582 4.8397 4.7308 4.3939
H11 2.6314 2.1322 1.0940 2.1606 2.7921 4.2077 2.4374 3.7117 3.0854 1.7582 2.4959 3.0615 3.1142 2.5666 4.8900 4.4224 4.7624
H12 3.5322 2.7646 2.1527 1.0946 2.1546 2.7687 3.7488 4.3469 3.1735 3.0505 2.4959 1.7535 3.0547 2.5039 3.7725 2.5872 3.1236
H13 3.9335 2.7266 2.1559 1.0956 2.1511 2.7620 4.4894 4.6396 2.6097 2.5073 3.0615 1.7535 2.4985 3.0537 3.7640 3.1234 2.5753
H14 5.2603 4.1412 2.7637 2.1481 1.0947 2.1530 5.4338 6.2170 4.4209 2.5114 3.1142 3.0547 2.4985 1.7521 2.4933 3.0678 2.5155
H15 4.9747 4.1727 2.7667 2.1498 1.0946 2.1533 4.8475 6.0092 4.7812 3.0582 2.5666 2.5039 3.0537 1.7521 2.4955 2.5133 3.0683
H16 6.9871 5.9787 4.7105 3.4874 2.1729 1.0914 7.0712 7.9166 6.2391 4.8397 4.8900 3.7725 3.7640 2.4933 2.4955 1.7652 1.7654
H17 6.0917 5.2265 4.2260 2.8022 2.1694 1.0927 6.1960 6.9333 5.5001 4.7308 4.4224 2.5872 3.1234 3.0678 2.5133 1.7652 1.7641
H18 6.3260 5.1985 4.2223 2.7985 2.1697 1.0927 6.6657 7.1122 5.1845 4.3939 4.7624 3.1236 2.5753 2.5155 3.0683 1.7654 1.7641
Maximum atom distance is 7.9166Å 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 125.215 C2 C3 C4 112.588
C3 C4 C5 112.826 C4 C5 C6 112.726
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 118.880 C2 C1 H7 121.397
C2 C1 H8 121.541 C2 C3 H10 109.044
C2 C3 H11 109.834 C3 C2 H9 115.901
C3 C4 H12 109.126 C3 C4 H13 109.314
C4 C3 H10 108.633 C4 C3 H11 109.771
C4 C5 H14 109.151 C4 C5 H15 109.280
C5 C4 H12 109.661 C5 C4 H13 109.330
C5 C6 H16 111.340 C5 C6 H17 110.982
C5 C6 H18 111.004 C6 C5 H14 109.565
C6 C5 H15 109.592 H7 C1 H8 117.061
H10 C3 H11 106.793 H12 C4 H13 106.377
H14 C5 H15 106.322 H16 C6 H17 107.839
H16 C6 H18 107.862 H17 C6 H18 107.654

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