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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

wB97X-D/aug-cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1777 0.5727 -0.3066   -0.3066 -0.1777 0.5727
C2 0.1777 -0.5727 -0.3066   -0.3066 0.1777 -0.5727
C3 -0.5210 1.9877 -0.2689   -0.2689 -0.5210 1.9877
C4 0.5210 -1.9877 -0.2689   -0.2689 0.5210 -1.9877
C5 0.5210 2.8512 0.4428   0.4428 0.5210 2.8512
C6 -0.5210 -2.8512 0.4428   0.4428 -0.5210 -2.8512
H7 -0.6545 2.3486 -1.2937   -1.2937 -0.6545 2.3486
H8 -1.4935 2.1084 0.2188   0.2188 -1.4935 2.1084
H9 0.6545 -2.3486 -1.2937   -1.2937 0.6545 -2.3486
H10 1.4935 -2.1084 0.2188   0.2188 1.4935 -2.1084
H11 0.2224 3.9007 0.4412   0.4412 0.2224 3.9007
H12 0.6475 2.5364 1.4788   1.4788 0.6475 2.5364
H13 1.4910 2.7740 -0.0487   -0.0487 1.4910 2.7740
H14 -0.2224 -3.9007 0.4412   0.4412 -0.2224 -3.9007
H15 -0.6475 -2.5364 1.4788   1.4788 -0.6475 -2.5364
H16 -1.4910 -2.7740 -0.0487   -0.0487 -1.4910 -2.7740
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.1993 1.4565 2.6543 2.4983 3.5218 2.0870 2.0894 3.1939 3.2027 3.4344 2.7793 2.7743 4.5358 3.6160 3.6044
C2 1.1993 2.6543 1.4565 3.5218 2.4983 3.1939 3.2027 2.0870 2.0894 4.5358 3.6160 3.6044 3.4344 2.7793 2.7743
C3 1.4565 2.6543 4.1097 1.5291 4.8910 1.0947 1.0946 4.6082 4.5906 2.1718 2.1728 2.1714 5.9386 4.8516 4.8644
C4 2.6543 1.4565 4.1097 4.8910 1.5291 4.6082 4.5906 1.0947 1.0946 5.9386 4.8516 4.8644 2.1718 2.1728 2.1714
C5 2.4983 3.5218 1.5291 4.8910 5.7969 2.1564 2.1588 5.4838 5.0590 1.0911 1.0902 1.0901 6.7928 5.6094 5.9944
C6 3.5218 2.4983 4.8910 1.5291 5.7969 5.4838 5.0590 2.1564 2.1588 6.7928 5.6094 5.9944 1.0911 1.0902 1.0901
H7 2.0870 3.1939 1.0947 4.6082 2.1564 5.4838 1.7463 4.8762 5.1736 2.4876 3.0688 2.5168 6.5001 5.6170 5.3377
H8 2.0894 3.2027 1.0946 4.5906 2.1588 5.0590 1.7463 5.1736 5.1675 2.4913 2.5209 3.0695 6.1461 4.8864 4.8897
H9 3.1939 2.0870 4.6082 1.0947 5.4838 2.1564 4.8762 5.1736 1.7463 6.5001 5.6170 5.3377 2.4876 3.0688 2.5168
H10 3.2027 2.0894 4.5906 1.0946 5.0590 2.1588 5.1736 5.1675 1.7463 6.1461 4.8864 4.8897 2.4913 2.5209 3.0695
H11 3.4344 4.5358 2.1718 5.9386 1.0911 6.7928 2.4876 2.4913 6.5001 6.1461 1.7660 1.7660 7.8141 6.5780 6.9085
H12 2.7793 3.6160 2.1728 4.8516 1.0902 5.6094 3.0688 2.5209 5.6170 4.8864 1.7660 1.7610 6.5780 5.2355 5.9251
H13 2.7743 3.6044 2.1714 4.8644 1.0901 5.9944 2.5168 3.0695 5.3377 4.8897 1.7660 1.7610 6.9085 5.9251 6.2986
H14 4.5358 3.4344 5.9386 2.1718 6.7928 1.0911 6.5001 6.1461 2.4876 2.4913 7.8141 6.5780 6.9085 1.7660 1.7660
H15 3.6160 2.7793 4.8516 2.1728 5.6094 1.0902 5.6170 4.8864 3.0688 2.5209 6.5780 5.2355 5.9251 1.7660 1.7610
H16 3.6044 2.7743 4.8644 2.1714 5.9944 1.0901 5.3377 4.8897 2.5168 3.0695 6.9085 5.9251 6.2986 1.7660 1.7610
Maximum atom distance is 7.8141Å 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 176.106 C1 C3 C5 113.581
C2 C1 C3 176.106 C2 C4 C6 113.581
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 108.954 C1 C3 H8 109.150
C2 C4 H9 108.954 C2 C4 H10 109.150
C3 C5 H11 110.858 C3 C5 H12 110.996
C3 C5 H13 110.884 C4 C6 H14 110.858
C4 C6 H15 110.996 C4 C6 H16 110.884
C5 C3 H7 109.431 C5 C3 H8 109.620
C6 C4 H9 109.431 C6 C4 H10 109.620
H7 C3 H8 105.810 H9 C4 H10 105.810
H11 C5 H12 108.112 H11 C5 H13 108.119
H12 C5 H13 107.746 H14 C6 H15 108.112
H14 C6 H16 108.119 H15 C6 H15 0.000

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