return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

mPW1PW91/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2245 -2.8195 0.0000   -2.0207 2.3164 0.0000
C2 -1.7345 2.8492 0.0000   1.8286 -2.7897 0.0000
C3 0.9317 -0.2973 0.0000   0.1315 0.9691 0.0000
C4 0.0000 0.8263 0.0000   0.7463 -0.3547 0.0000
C5 0.2324 -1.6638 0.0000   -1.4029 0.9242 0.0000
C6 -0.7894 1.7413 0.0000   1.2338 -1.4605 0.0000
H7 0.7090 -3.7842 0.0000   -3.1134 2.2649 0.0000
H8 -2.7685 2.4887 0.0000   1.0591 -3.5688 0.0000
H9 1.8711 -2.7884 0.8836   -1.7151 2.8869 0.8836
H10 1.8711 -2.7884 -0.8836   -1.7151 2.8869 -0.8836
H11 -0.4210 -1.7268 -0.8768   -1.7403 0.3611 -0.8768
H12 -0.4210 -1.7268 0.8768   -1.7403 0.3611 0.8768
H13 1.5900 -0.2280 -0.8763   0.4767 1.5339 -0.8763
H14 1.5900 -0.2280 0.8763   0.4767 1.5339 0.8763
H15 -1.6048 3.4825 0.8838   2.4563 -2.9445 0.8838
H16 -1.6048 3.4825 -0.8838   2.4563 -2.9445 -0.8838
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 6.3945 2.5391 3.8459 1.5231 4.9856 1.0939 6.6423 1.0954 1.0954 2.1612 2.1612 2.7599 2.7599 6.9643 6.9643
C2 6.3945 4.1242 2.6647 4.9230 1.4562 7.0691 1.0950 6.7500 6.7500 4.8408 4.8408 4.6140 4.6140 1.0950 1.0950
C3 2.5391 4.1242 1.4596 1.5350 2.6680 3.4940 4.6317 2.8051 2.8051 2.1545 2.1545 1.0982 1.0982 4.6370 4.6370
C4 3.8459 2.6647 1.4596 2.5009 1.2085 4.6647 3.2292 4.1650 4.1650 2.7321 2.7321 2.0994 2.0994 3.2268 3.2268
C5 1.5231 4.9230 1.5350 2.5009 3.5551 2.1733 5.1233 2.1750 2.1750 1.0954 1.0954 2.1616 2.1616 5.5355 5.5355
C6 4.9856 1.4562 2.6680 1.2085 3.5551 5.7251 2.1155 5.3270 5.3270 3.5961 3.5961 3.2105 3.2105 2.1161 2.1161
H7 1.0939 7.0691 3.4940 4.6647 2.1733 5.7251 7.1723 1.7672 1.7672 2.5058 2.5058 3.7671 3.7671 7.6773 7.6773
H8 6.6423 1.0950 4.6317 3.2292 5.1233 2.1155 7.1723 7.0819 7.0819 4.9040 4.9040 5.2100 5.2100 1.7672 1.7672
H9 1.0954 6.7500 2.8051 4.1650 2.1750 5.3270 1.7672 7.0819 1.7673 3.0790 2.5260 3.1196 2.5758 7.1698 7.3844
H10 1.0954 6.7500 2.8051 4.1650 2.1750 5.3270 1.7672 7.0819 1.7673 2.5260 3.0790 2.5758 3.1196 7.3844 7.1698
H11 2.1612 4.8408 2.1545 2.7321 1.0954 3.5961 2.5058 4.9040 3.0790 2.5260 1.7537 2.5081 3.0601 5.6248 5.3421
H12 2.1612 4.8408 2.1545 2.7321 1.0954 3.5961 2.5058 4.9040 2.5260 3.0790 1.7537 3.0601 2.5081 5.3421 5.6248
H13 2.7599 4.6140 1.0982 2.0994 2.1616 3.2105 3.7671 5.2100 3.1196 2.5758 2.5081 3.0601 1.7525 5.2032 4.8964
H14 2.7599 4.6140 1.0982 2.0994 2.1616 3.2105 3.7671 5.2100 2.5758 3.1196 3.0601 2.5081 1.7525 4.8964 5.2032
H15 6.9643 1.0950 4.6370 3.2268 5.5355 2.1161 7.6773 1.7672 7.1698 7.3844 5.6248 5.3421 5.2032 4.8964 1.7676
H16 6.9643 1.0950 4.6370 3.2268 5.5355 2.1161 7.6773 1.7672 7.3844 7.1698 5.3421 5.6248 4.8964 5.2032 1.7676
Maximum atom distance is 7.6773Å 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 112.257 C2 C6 C4 179.684
C3 C4 C6 178.883 C4 C3 C5 113.235
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 110.179 C1 C5 H12 110.179
C3 C5 H11 108.841 C3 C5 H12 108.841
C4 C3 H13 109.517 C4 C3 H14 109.517
C5 C1 H7 111.237 C5 C1 H9 111.279
C5 C1 H10 111.279 C5 C3 H13 109.223
C5 C3 H14 109.223 C6 C2 H8 111.245
C6 C2 H15 111.296 C6 C2 H16 111.296
H7 C1 H9 107.652 H7 C1 H10 107.652
H8 C2 H15 107.593 H8 C2 H16 107.593
H9 C1 H10 107.553 H11 C5 H12 106.354
H13 C3 H14 105.861 H15 C2 H16 107.628

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