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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

LSDA/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 3.0591 -0.1533 -0.4366   -3.0580 -0.1045 0.4587
C2 2.0058 -0.2204 0.3813   -2.0061 -0.2685 -0.3473
C3 0.7607 0.5711 0.2381   -0.7623 0.5367 -0.3039
C4 -0.4711 -0.2990 0.0749   0.4715 -0.3051 -0.0391
C5 -1.7508 0.4984 -0.0165   1.7498 0.4998 -0.0479
C6 -2.9734 -0.3739 -0.1776   2.9745 -0.3444 0.2151
H7 3.0656 0.5388 -1.2941   -3.0641 0.6864 1.2259
H8 3.9506 -0.7780 -0.2866   -3.9485 -0.7443 0.3875
H9 2.0327 -0.9300 1.2289   -2.0332 -1.0757 -1.1026
H10 0.6182 1.2110 1.1383   -0.6229 1.0630 -1.2754
H11 0.8542 1.2605 -0.6283   -0.8554 1.3259 0.4727
H12 -0.3555 -0.9294 -0.8330   0.3590 -0.8209 0.9388
H13 -0.5372 -1.0091 0.9285   0.5374 -1.1133 -0.8005
H14 -1.8489 1.1285 0.8936   1.8449 1.0150 -1.0279
H15 -1.6752 1.2084 -0.8676   1.6745 1.3076 0.7110
H16 -3.9030 0.2220 -0.2460   3.9030 0.2569 0.2087
H17 -2.9021 -0.9919 -1.0949   2.9062 -0.8467 1.2007
H18 -3.0814 -1.0685 0.6794   3.0822 -1.1376 -0.5515
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3353 2.5025 3.5700 4.8720 6.0422 1.1019 1.0989 2.1050 3.2093 2.6263 3.5241 3.9407 5.2442 4.9451 6.9748 6.0558 6.3079
C2 1.3353 1.4823 2.4970 3.8454 5.0129 2.1228 2.1306 1.1058 2.1325 2.1304 2.7482 2.7181 4.1159 4.1414 5.9584 5.1828 5.1660
C3 2.5025 1.4823 1.5169 2.5255 3.8743 2.7679 3.5030 2.2029 1.1136 1.1111 2.1551 2.1583 2.7478 2.7500 4.7018 4.1996 4.2006
C4 3.5700 2.4970 1.5169 1.5106 2.5162 3.8838 4.4623 2.8282 2.1442 2.1639 1.1113 1.1123 2.1463 2.1472 3.4860 2.7854 2.7877
C5 4.8720 3.8454 2.5255 1.5106 1.5106 4.9831 5.8488 4.2315 2.7301 2.7822 2.1569 2.1537 1.1112 1.1110 2.1820 2.1701 2.1702
C6 6.0422 5.0129 3.8743 2.5162 1.5106 6.2089 6.9367 5.2296 4.1405 4.1863 2.7553 2.7500 2.1608 2.1599 1.1063 1.1083 1.1084
H7 1.1019 2.1228 2.7679 3.8838 4.9831 6.2089 1.8794 3.0967 3.5154 2.4196 3.7513 4.5073 5.4117 4.8069 7.0541 6.1641 6.6531
H8 1.0989 2.1306 3.5030 4.4623 5.8488 6.9367 1.8794 2.4492 4.1342 3.7229 4.3433 4.6552 6.2179 5.9945 7.9172 6.9036 7.1040
H9 2.1050 1.1058 2.2029 2.8282 4.2315 5.2296 3.0967 2.4492 2.5676 3.1042 3.1551 2.5886 4.4064 4.7662 6.2237 5.4549 5.1454
H10 3.2093 2.1325 1.1136 2.1442 2.7301 4.1405 3.5154 4.1342 2.5676 1.7830 3.0684 2.5115 2.4806 3.0469 4.8307 4.7152 4.3697
H11 2.6263 2.1304 1.1111 2.1639 2.7822 4.1863 2.4196 3.7229 3.1042 1.7830 2.5101 3.0839 3.1049 2.5412 4.8842 4.4046 4.7563
H12 3.5241 2.7482 2.1551 1.1113 2.1569 2.7553 3.7513 4.3433 3.1551 3.0684 2.5101 1.7726 3.0735 2.5125 3.7756 2.5608 3.1204
H13 3.9407 2.7181 2.1583 1.1123 2.1537 2.7500 4.5073 4.6552 2.5886 2.5115 3.0839 1.7726 2.5082 3.0722 3.7714 3.1124 2.5571
H14 5.2442 4.1159 2.7478 2.1463 1.1112 2.1608 5.4117 6.2179 4.4064 2.4806 3.1049 3.0735 2.5082 1.7716 2.5179 3.0918 2.5281
H15 4.9451 4.1414 2.7500 2.1472 1.1110 2.1599 4.8069 5.9945 4.7662 3.0469 2.5412 2.5125 3.0722 1.7716 2.5144 2.5294 3.0910
H16 6.9748 5.9584 4.7018 3.4860 2.1820 1.1063 7.0541 7.9172 6.2237 4.8307 4.8842 3.7756 3.7714 2.5179 2.5144 1.7877 1.7879
H17 6.0558 5.1828 4.1996 2.7854 2.1701 1.1083 6.1641 6.9036 5.4549 4.7152 4.4046 2.5608 3.1124 3.0918 2.5294 1.7877 1.7849
H18 6.3079 5.1660 4.2006 2.7877 2.1702 1.1084 6.6531 7.1040 5.1454 4.3697 4.7563 3.1204 2.5571 2.5281 3.0910 1.7879 1.7849
Maximum atom distance is 7.9172Å 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 125.210 C2 C3 C4 112.715
C3 C4 C5 113.056 C4 C5 C6 112.786
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 118.858 C2 C1 H7 120.854
C2 C1 H8 121.857 C2 C3 H10 109.648
C2 C3 H11 109.633 C3 C2 H9 115.920
C3 C4 H12 109.196 C3 C4 H13 109.382
C4 C3 H10 108.220 C4 C3 H11 109.892
C4 C5 H14 108.941 C4 C5 H15 109.029
C5 C4 H12 109.765 C5 C4 H13 109.454
C5 C6 H16 112.065 C5 C6 H17 110.990
C5 C6 H18 110.992 C6 C5 H14 110.080
C6 C5 H15 110.020 H7 C1 H8 117.288
H10 C3 H11 106.534 H12 C4 H13 105.725
H14 C5 H15 105.732 H16 C6 H17 107.654
H16 C6 H18 107.666 H17 C6 H18 107.263

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