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Geometry for C6H10 (3-Hexyne) 1A1 C2V

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

HF/CEP-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0000 0.6137 -0.5831   -0.5831 -0.0000 0.6137
C2 0.0000 -0.6137 -0.5831   -0.5831 0.0000 -0.6137
C3 0.0000 2.1064 -0.5562   -0.5562 0.0000 2.1064
C4 -0.0000 -2.1064 -0.5562   -0.5562 -0.0000 -2.1064
C5 0.0022 2.6594 0.8835   0.8835 0.0022 2.6594
C6 -0.0022 -2.6594 0.8835   0.8835 -0.0022 -2.6594
H7 0.8760 2.4653 -1.0954   -1.0954 0.8760 2.4653
H8 -0.8777 2.4652 -1.0927   -1.0927 -0.8776 2.4652
H9 -0.8760 -2.4653 -1.0954   -1.0954 -0.8760 -2.4653
H10 0.8777 -2.4652 -1.0927   -1.0927 0.8777 -2.4652
H11 0.0019 3.7512 0.8673   0.8673 0.0019 3.7512
H12 -0.8794 2.3219 1.4292   1.4292 -0.8794 2.3219
H13 0.8858 2.3224 1.4262   1.4262 0.8858 2.3224
H14 -0.0019 -3.7512 0.8673   0.8673 -0.0019 -3.7512
H15 0.8794 -2.3219 1.4292   1.4292 0.8794 -2.3219
H16 -0.8858 -2.3224 1.4262   1.4262 -0.8858 -2.3224
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.2275 1.4929 2.7203 2.5171 3.5867 2.1114 2.1114 3.2420 3.2419 3.4564 2.7822 2.7823 4.5996 3.6662 3.6664
C2 1.2275 2.7203 1.4929 3.5867 2.5171 3.2420 3.2419 2.1114 2.1114 4.5996 3.6662 3.6664 3.4564 2.7822 2.7823
C3 1.4929 2.7203 4.2128 1.5422 4.9785 1.0895 1.0895 4.6860 4.6859 2.1752 2.1821 2.1820 6.0280 4.9321 4.9324
C4 2.7203 1.4929 4.2128 4.9785 1.5422 4.6860 4.6859 1.0895 1.0895 6.0280 4.9321 4.9324 2.1752 2.1821 2.1820
C5 2.5171 3.5867 1.5422 4.9785 5.3189 2.1719 2.1719 5.5633 5.5618 1.0918 1.0904 1.0904 6.4106 5.0874 5.0894
C6 3.5867 2.5171 4.9785 1.5422 5.3189 5.5633 5.5618 2.1719 2.1719 6.4106 5.0874 5.0894 1.0918 1.0904 1.0904
H7 2.1114 3.2420 1.0895 4.6860 2.1719 5.5633 1.7537 5.2326 4.9305 2.5039 3.0782 2.5256 6.5778 5.4121 5.6907
H8 2.1114 3.2419 1.0895 4.6859 2.1719 5.5618 1.7537 4.9305 5.2336 2.5038 2.5259 3.0782 6.5766 5.6889 5.4098
H9 3.2420 2.1114 4.6860 1.0895 5.5633 2.1719 5.2326 4.9305 1.7537 6.5778 5.4121 5.6907 2.5039 3.0782 2.5256
H10 3.2419 2.1114 4.6859 1.0895 5.5618 2.1719 4.9305 5.2336 1.7537 6.5766 5.6889 5.4098 2.5038 2.5259 3.0782
H11 3.4564 4.5996 2.1752 6.0280 1.0918 6.4106 2.5039 2.5038 6.5778 6.5766 1.7706 1.7706 7.5023 6.1618 6.1635
H12 2.7822 3.6662 2.1821 4.9321 1.0904 5.0874 3.0782 2.5259 5.4121 5.6889 1.7706 1.7653 6.1618 4.9658 4.6443
H13 2.7823 3.6664 2.1820 4.9324 1.0904 5.0894 2.5256 3.0782 5.6907 5.4098 1.7706 1.7653 6.1635 4.6443 4.9712
H14 4.5996 3.4564 6.0280 2.1752 6.4106 1.0918 6.5778 6.5766 2.5039 2.5038 7.5023 6.1618 6.1635 1.7706 1.7706
H15 3.6662 2.7822 4.9321 2.1821 5.0874 1.0904 5.4121 5.6889 3.0782 2.5259 6.1618 4.9658 4.6443 1.7706 1.7653
H16 3.6664 2.7823 4.9324 2.1820 5.0894 1.0904 5.6907 5.4098 2.5256 3.0782 6.1635 4.6443 4.9712 1.7706 1.7653
Maximum atom distance is 7.5023Å between atoms H11 and H14.
picture of 3-Hexyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 178.968 C1 C3 C5 112.046
C2 C1 C3 178.968 C2 C4 C6 112.046
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 108.691 C1 C3 H8 108.689
C2 C4 H9 108.691 C2 C4 H10 108.689
C3 C5 H11 110.164 C3 C5 H12 110.795
C3 C5 H13 110.789 C4 C6 H14 110.164
C4 C6 H15 110.795 C4 C6 H16 110.789
C5 C3 H7 110.043 C5 C3 H8 110.045
C6 C4 H9 110.043 C6 C4 H10 110.045
H7 C3 H8 107.190 H9 C4 H10 107.190
H11 C5 H12 108.463 H11 C5 H13 108.462
H12 C5 H13 108.088 H14 C6 H15 108.463
H14 C6 H16 108.462 H15 C6 H15 0.000

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