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Geometry for C6H10 (1,5-Hexadiene) 1Ag C2

1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2 INChIKey=PYGSKMBEVAICCR-UHFFFAOYSA-N

CCSD(T)=FULL/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4248 0.6425 -0.3119   -0.2357 -0.4714 0.6425
C2 0.4248 -0.6425 -0.3119   -0.3791 0.3661 -0.6425
C3 0.4248 1.8844 -0.3454   -0.4122 0.3604 1.8844
C4 -0.4248 -1.8844 -0.3454   -0.2687 -0.4771 -1.8844
C5 0.4468 2.8188 0.6181   0.5338 0.5447 2.8188
C6 -0.4468 -2.8188 0.6181   0.6847 -0.3360 -2.8188
H7 -1.0965 0.6275 -1.1866   -0.9845 -1.2811 0.6275
H8 -1.0676 0.6539 0.5810   0.7529 -0.9541 0.6539
H9 1.0965 -0.6275 -1.1866   -1.3547 0.8804 -0.6275
H10 1.0676 -0.6539 0.5810   0.3924 1.1503 -0.6539
H11 1.0739 2.0014 -1.2191   -1.3829 0.8527 2.0014
H12 -1.0739 -2.0014 -1.2191   -1.0203 -1.2643 -2.0014
H13 1.0882 3.6967 0.5538   0.3621 1.1661 3.6967
H14 -0.1822 2.7384 1.5058   1.5149 0.0747 2.7384
H15 -1.0882 -3.6967 0.5538   0.7295 -0.9791 -3.6967
H16 0.1822 -2.7384 1.5058   1.4534 0.4338 -2.7384
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5406 1.5051 2.5272 2.5220 3.5841 1.1030 1.1002 2.1662 2.1692 2.2172 2.8697 3.5166 2.7848 4.4742 3.8862
C2 1.5406 2.5272 1.5051 3.5841 2.5220 2.1662 2.1692 1.1030 1.1002 2.8697 2.2172 4.4742 3.8862 3.5166 2.7848
C3 1.5051 2.5272 3.8635 1.3423 4.8794 2.1452 2.1447 2.7328 2.7775 1.0947 4.2556 2.1291 2.1271 5.8521 4.9856
C4 2.5272 1.5051 3.8635 4.8794 1.3423 2.7328 2.7775 2.1452 2.1447 4.2556 1.0947 5.8521 4.9856 2.1291 2.1271
C5 2.5220 3.5841 1.3423 4.8794 5.7079 3.2312 2.6422 3.9441 3.5279 2.1064 5.3780 1.0892 1.0908 6.6942 5.6338
C6 3.5841 2.5220 4.8794 1.3423 5.7079 3.9441 3.5279 3.2312 2.6422 5.3780 2.1064 6.6942 5.6338 1.0892 1.0908
H7 1.1030 2.1662 2.1452 2.7328 3.2312 3.9441 1.7681 2.5266 3.0740 2.5689 2.6292 4.1499 3.5413 4.6613 4.4959
H8 1.1002 2.1692 2.1447 2.7775 2.6422 3.5279 1.7681 3.0740 2.5039 3.1052 3.2080 3.7292 2.4462 4.3508 3.7316
H9 2.1662 1.1030 2.7328 2.1452 3.9441 3.2312 2.5266 3.0740 1.7681 2.6292 2.5689 4.6613 4.4959 4.1499 3.5413
H10 2.1692 1.1002 2.7775 2.1447 3.5279 2.6422 3.0740 2.5039 1.7681 3.2080 3.1052 4.3508 3.7316 3.7292 2.4462
H11 2.2172 2.8697 1.0947 4.2556 2.1064 5.3780 2.5689 3.1052 2.6292 3.2080 4.5427 2.4530 3.0897 6.3472 5.5395
H12 2.8697 2.2172 4.2556 1.0947 5.3780 2.1064 2.6292 3.2080 2.5689 3.1052 4.5427 6.3472 5.5395 2.4530 3.0897
H13 3.5166 4.4742 2.1291 5.8521 1.0892 6.6942 4.1499 3.7292 4.6613 4.3508 2.4530 6.3472 1.8544 7.7071 6.5679
H14 2.7848 3.8862 2.1271 4.9856 1.0908 5.6338 3.5413 2.4462 4.4959 3.7316 3.0897 5.5395 1.8544 6.5679 5.4889
H15 4.4742 3.5166 5.8521 2.1291 6.6942 1.0892 4.6613 4.3508 4.1499 3.7292 6.3472 2.4530 7.7071 6.5679 1.8544
H16 3.8862 2.7848 4.9856 2.1271 5.6338 1.0908 4.4959 3.7316 3.5413 2.4462 5.5395 3.0897 6.5679 5.4889 1.8544
Maximum atom distance is 7.7071Å between atoms H13 and H15.
picture of 1,5-Hexadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 112.142 C1 C3 C5 124.580
C2 C1 C3 112.142 C2 C4 C6 124.580
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.932 C1 C2 H10 109.319
C1 C3 H11 116.148 C2 C1 H7 108.932
C2 C1 H8 109.319 C2 C4 H12 116.148
C3 C1 H7 109.716 C3 C1 H8 109.836
C3 C5 H13 121.886 C3 C5 H14 121.559
C4 C2 H9 109.716 C4 C2 H10 109.836
C4 C6 H15 121.886 C4 C6 H16 121.559
C5 C3 H11 119.263 C6 C4 H12 119.263
H7 C1 H8 106.743 H9 C2 H10 106.743
H13 C5 H14 116.554 H15 C6 H16 116.554

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