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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

M06-2X/cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0001 0.6000 -0.5762   -0.5762 0.0002 0.6000
C2 -0.0001 -0.6000 -0.5762   -0.5762 0.0001 -0.6000
C3 0.0001 2.0622 -0.5504   -0.5504 0.0002 2.0622
C4 -0.0001 -2.0622 -0.5504   -0.5504 0.0001 -2.0622
C5 -0.0011 2.6190 0.8747   0.8747 -0.0013 2.6190
C6 0.0011 -2.6190 0.8747   0.8747 0.0008 -2.6190
H7 0.8753 2.4277 -1.0908   -1.0906 0.8756 2.4277
H8 -0.8743 2.4277 -1.0922   -1.0925 -0.8740 2.4277
H9 -0.8753 -2.4277 -1.0908   -1.0911 -0.8750 -2.4277
H10 0.8743 -2.4277 -1.0922   -1.0920 0.8746 -2.4277
H11 -0.0013 3.7082 0.8600   0.8600 -0.0015 3.7082
H12 -0.8824 2.2796 1.4164   1.4161 -0.8828 2.2796
H13 0.8795 2.2799 1.4177   1.4180 0.8791 2.2799
H14 0.0013 -3.7082 0.8600   0.8600 0.0010 -3.7082
H15 0.8824 -2.2796 1.4164   1.4166 0.8820 -2.2796
H16 -0.8795 -2.2799 1.4177   1.4175 -0.8799 -2.2799
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.2001 1.4624 2.6623 2.4862 3.5309 2.0908 2.0907 3.1935 3.1934 3.4239 2.7514 2.7515 4.5413 3.6112 3.6115
C2 1.2001 2.6623 1.4624 3.5309 2.4862 3.1935 3.1934 2.0908 2.0907 4.5413 3.6112 3.6115 3.4239 2.7514 2.7515
C3 1.4624 2.6623 4.1244 1.5300 4.8933 1.0917 1.0917 4.6062 4.6062 2.1676 2.1666 2.1666 5.9402 4.8474 4.8477
C4 2.6623 1.4624 4.1244 4.8933 1.5300 4.6062 4.6062 1.0917 1.0917 5.9402 4.8474 4.8477 2.1676 2.1666 2.1666
C5 2.4862 3.5309 1.5300 4.8933 5.2381 2.1605 2.1605 5.4860 5.4867 1.0893 1.0888 1.0888 6.3272 5.0070 5.0066
C6 3.5309 2.4862 4.8933 1.5300 5.2381 5.4860 5.4867 2.1605 2.1605 6.3272 5.0070 5.0066 1.0893 1.0888 1.0888
H7 2.0908 3.1935 1.0917 4.6062 2.1605 5.4860 1.7497 5.1613 4.8554 2.4927 3.0656 2.5129 6.4976 5.3333 5.6155
H8 2.0907 3.1934 1.0917 4.6062 2.1605 5.4867 1.7497 4.8554 5.1606 2.4926 2.5130 3.0656 6.4982 5.6158 5.3349
H9 3.1935 2.0908 4.6062 1.0917 5.4860 2.1605 5.1613 4.8554 1.7497 6.4976 5.3333 5.6155 2.4927 3.0656 2.5129
H10 3.1934 2.0907 4.6062 1.0917 5.4867 2.1605 4.8554 5.1606 1.7497 6.4982 5.6158 5.3349 2.4926 2.5130 3.0656
H11 3.4239 4.5413 2.1676 5.9402 1.0893 6.3272 2.4927 2.4926 6.4976 6.4982 1.7683 1.7683 7.4164 6.0781 6.0778
H12 2.7514 3.6112 2.1666 4.8474 1.0888 5.0070 3.0656 2.5130 5.3333 5.6158 1.7683 1.7620 6.0781 4.8888 4.5595
H13 2.7515 3.6115 2.1666 4.8477 1.0888 5.0066 2.5129 3.0656 5.6155 5.3349 1.7683 1.7620 6.0778 4.5595 4.8873
H14 4.5413 3.4239 5.9402 2.1676 6.3272 1.0893 6.4976 6.4982 2.4927 2.4926 7.4164 6.0781 6.0778 1.7683 1.7683
H15 3.6112 2.7514 4.8474 2.1666 5.0070 1.0888 5.3333 5.6158 3.0656 2.5130 6.0781 4.8888 4.5595 1.7683 1.7620
H16 3.6115 2.7515 4.8477 2.1666 5.0066 1.0888 5.6155 5.3349 2.5129 3.0656 6.0778 4.5595 4.8873 1.7683 1.7620
Maximum atom distance is 7.4164Å 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 178.988 C1 C3 C5 112.355
C2 C1 C3 178.988 C2 C4 C6 112.355
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.026 C1 C3 H8 109.025
C2 C4 H9 109.026 C2 C4 H10 109.025
C3 C5 H11 110.571 C3 C5 H12 110.521
C3 C5 H13 110.523 C4 C6 H14 110.571
C4 C6 H15 110.521 C4 C6 H16 110.523
C5 C3 H7 109.870 C5 C3 H8 109.869
C6 C4 H9 109.870 C6 C4 H10 109.869
H7 C3 H8 106.520 H9 C4 H10 106.520
H11 C5 H12 108.562 H11 C5 H13 108.561
H12 C5 H13 108.026 H14 C6 H15 108.562
H14 C6 H16 108.561 H15 C6 H15 0.000

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