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Geometry for C6H10 (2-Hexyne) 1A' C1

1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3 INChIKey=MELUCTCJOARQQG-UHFFFAOYSA-N

HF/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1826 -2.8395 0.0000   -3.0726 -0.1445 0.0000
C2 -1.6885 2.8782 0.0000   3.3238 -0.2962 0.0000
C3 0.9270 -0.3109 0.0000   -0.6773 0.7051 0.0000
C4 0.0000 0.8315 0.0000   0.7517 0.3554 0.0000
C5 0.2076 -1.6654 0.0000   -1.5943 -0.5241 0.0000
C6 -0.7572 1.7439 0.0000   1.9003 0.0609 0.0000
H7 0.6535 -3.7866 0.0000   -3.7026 -1.0277 0.0000
H8 -2.7153 2.5320 0.0000   3.4497 -1.3725 0.0000
H9 1.8239 -2.8224 0.8764   -3.3312 0.4425 0.8764
H10 1.8239 -2.8224 -0.8764   -3.3312 0.4425 -0.8764
H11 -0.4400 -1.7222 -0.8694   -1.3688 -1.1339 -0.8694
H12 -0.4400 -1.7222 0.8694   -1.3688 -1.1339 0.8694
H13 1.5735 -0.2384 -0.8697   -0.8881 1.3207 -0.8697
H14 1.5735 -0.2384 0.8697   -0.8881 1.3207 0.8697
H15 -1.5412 3.4968 0.8774   3.8201 0.1014 0.8774
H16 -1.5412 3.4968 -0.8774   3.8201 0.1014 -0.8774
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 6.3981 2.5415 3.8568 1.5262 4.9770 1.0849 6.6368 1.0861 1.0861 2.1535 2.1535 2.7704 2.7704 6.9526 6.9526
C2 6.3981 4.1245 2.6533 4.9234 1.4676 7.0643 1.0836 6.7529 6.7529 4.8454 4.8454 4.5946 4.5946 1.0836 1.0836
C3 2.5415 4.1245 1.4712 1.5336 2.6569 3.4864 4.6204 2.8071 2.8071 2.1485 2.1485 1.0861 1.0861 4.6218 4.6218
C4 3.8568 2.6533 1.4712 2.5055 1.1857 4.6641 3.2038 4.1768 4.1768 2.7332 2.7332 2.0921 2.0921 3.2014 3.2014
C5 1.5262 4.9234 1.5336 2.5055 3.5432 2.1676 5.1148 2.1724 2.1724 1.0856 1.0856 2.1583 2.1583 5.5205 5.5205
C6 4.9770 1.4676 2.6569 1.1857 3.5432 5.7076 2.1108 5.3180 5.3180 3.5875 3.5875 3.1809 3.1809 2.1112 2.1112
H7 1.0849 7.0643 3.4864 4.6641 2.1676 5.7076 7.1606 1.7514 1.7514 2.4927 2.4927 3.7673 3.7673 7.6573 7.6573
H8 6.6368 1.0836 4.6204 3.2038 5.1148 2.1108 7.1606 7.0740 7.0740 4.9021 4.9021 5.1793 5.1793 1.7548 1.7548
H9 1.0861 6.7529 2.8071 4.1768 2.1724 5.3180 1.7514 7.0740 1.7529 3.0633 2.5171 3.1287 2.5961 7.1593 7.3710
H10 1.0861 6.7529 2.8071 4.1768 2.1724 5.3180 1.7514 7.0740 1.7529 2.5171 3.0633 2.5961 3.1287 7.3710 7.1593
H11 2.1535 4.8454 2.1485 2.7332 1.0856 3.5875 2.4927 4.9021 3.0633 2.5171 1.7388 2.5012 3.0464 5.6126 5.3339
H12 2.1535 4.8454 2.1485 2.7332 1.0856 3.5875 2.4927 4.9021 2.5171 3.0633 1.7388 3.0464 2.5012 5.3339 5.6126
H13 2.7704 4.5946 1.0861 2.0921 2.1583 3.1809 3.7673 5.1793 3.1287 2.5961 2.5012 3.0464 1.7394 5.1677 4.8634
H14 2.7704 4.5946 1.0861 2.0921 2.1583 3.1809 3.7673 5.1793 2.5961 3.1287 3.0464 2.5012 1.7394 4.8634 5.1677
H15 6.9526 1.0836 4.6218 3.2014 5.5205 2.1112 7.6573 1.7548 7.1593 7.3710 5.6126 5.3339 5.1677 4.8634 1.7548
H16 6.9526 1.0836 4.6218 3.2014 5.5205 2.1112 7.6573 1.7548 7.3710 7.1593 5.3339 5.6126 4.8634 5.1677 1.7548
Maximum atom distance is 7.6573Å between atoms H7 and H15.
picture of 2-Hexyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 C3 112.320 C2 C6 C4 179.702
C3 C4 C6 179.370 C4 C3 C5 112.970
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 109.931 C1 C5 H12 109.931
C3 C5 H11 109.028 C3 C5 H12 109.028
C4 C3 H13 108.856 C4 C3 H14 108.856
C5 C1 H7 111.102 C5 C1 H9 111.412
C5 C1 H10 111.412 C5 C3 H13 109.769
C5 C3 H14 109.769 C6 C2 H8 110.756
C6 C2 H15 110.790 C6 C2 H16 110.790
H7 C1 H9 107.561 H7 C1 H10 107.561
H8 C2 H15 108.132 H8 C2 H16 108.132
H9 C1 H10 107.597 H11 C5 H12 106.422
H13 C3 H14 106.401 H15 C2 H16 108.135

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