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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

QCISD/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0000 0.6128 -0.5735   -0.5735 0.0001 0.6128
C2 0.0000 -0.6128 -0.5735   -0.5735 0.0001 -0.6128
C3 0.0000 2.0942 -0.5534   -0.5534 0.0001 2.0942
C4 -0.0000 -2.0942 -0.5534   -0.5534 0.0001 -2.0942
C5 -0.0008 2.6656 0.8762   0.8762 -0.0010 2.6656
C6 0.0008 -2.6656 0.8762   0.8762 0.0007 -2.6656
H7 0.8865 2.4621 -1.1036   -1.1035 0.8867 2.4621
H8 -0.8858 2.4621 -1.1047   -1.1049 -0.8856 2.4621
H9 -0.8865 -2.4621 -1.1036   -1.1038 -0.8862 -2.4621
H10 0.8858 -2.4621 -1.1047   -1.1045 0.8860 -2.4621
H11 -0.0008 3.7703 0.8516   0.8516 -0.0010 3.7703
H12 -0.8949 2.3285 1.4301   1.4299 -0.8952 2.3285
H13 0.8926 2.3285 1.4311   1.4313 0.8923 2.3285
H14 0.0008 -3.7703 0.8516   0.8516 0.0006 -3.7703
H15 0.8949 -2.3285 1.4301   1.4302 0.8946 -2.3285
H16 -0.8926 -2.3285 1.4311   1.4310 -0.8928 -2.3285
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.2256 1.4815 2.7070 2.5131 3.5846 2.1182 2.1182 3.2437 3.2437 3.4642 2.7855 2.7855 4.6089 3.6696 3.6696
C2 1.2256 2.7070 1.4815 3.5846 2.5131 3.2437 3.2437 2.1182 2.1182 4.6089 3.6696 3.6696 3.4642 2.7855 2.7855
C3 1.4815 2.7070 4.1883 1.5396 4.9699 1.1063 1.1063 4.6742 4.6742 2.1871 2.1886 2.1886 6.0304 4.9290 4.9290
C4 2.7070 1.4815 4.1883 4.9699 1.5396 4.6742 4.6742 1.1063 1.1063 6.0304 4.9290 4.9290 2.1871 2.1886 2.1886
C5 2.5131 3.5846 1.5396 4.9699 5.3313 2.1791 2.1791 5.5675 5.5681 1.1049 1.1045 1.1045 6.4360 5.1040 5.1034
C6 3.5846 2.5131 4.9699 1.5396 5.3313 5.5675 5.5681 2.1791 2.1791 6.4360 5.1040 5.1034 1.1049 1.1045 1.1045
H7 2.1182 3.2437 1.1063 4.6742 2.1791 5.5675 1.7722 5.2336 4.9242 2.5143 3.1001 2.5383 6.5916 5.4194 5.7043
H8 2.1182 3.2437 1.1063 4.6742 2.1791 5.5681 1.7722 4.9242 5.2332 2.5143 2.5383 3.1001 6.5921 5.7049 5.4204
H9 3.2437 2.1182 4.6742 1.1063 5.5675 2.1791 5.2336 4.9242 1.7722 6.5916 5.4194 5.7043 2.5143 3.1001 2.5383
H10 3.2437 2.1182 4.6742 1.1063 5.5681 2.1791 4.9242 5.2332 1.7722 6.5921 5.7049 5.4204 2.5143 2.5383 3.1001
H11 3.4642 4.6089 2.1871 6.0304 1.1049 6.4360 2.5143 2.5143 6.5916 6.5921 1.7924 1.7924 7.5405 6.1913 6.1908
H12 2.7855 3.6696 2.1886 4.9290 1.1045 5.1040 3.1001 2.5383 5.4194 5.7049 1.7924 1.7874 6.1913 4.9891 4.6570
H13 2.7855 3.6696 2.1886 4.9290 1.1045 5.1034 2.5383 3.1001 5.7043 5.4204 1.7924 1.7874 6.1908 4.6570 4.9874
H14 4.6089 3.4642 6.0304 2.1871 6.4360 1.1049 6.5916 6.5921 2.5143 2.5143 7.5405 6.1913 6.1908 1.7924 1.7924
H15 3.6696 2.7855 4.9290 2.1886 5.1040 1.1045 5.4194 5.7049 3.1001 2.5383 6.1913 4.9891 4.6570 1.7924 1.7874
H16 3.6696 2.7855 4.9290 2.1886 5.1034 1.1045 5.7043 5.4204 2.5383 3.1001 6.1908 4.6570 4.9874 1.7924 1.7874
Maximum atom distance is 7.5405Å 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 179.224 C1 C3 C5 112.566
C2 C1 C3 179.224 C2 C4 C6 112.566
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.014 C1 C3 H8 109.014
C2 C4 H9 109.014 C2 C4 H10 109.014
C3 C5 H11 110.517 C3 C5 H12 110.660
C3 C5 H13 110.661 C4 C6 H14 110.517
C4 C6 H15 110.660 C4 C6 H16 110.661
C5 C3 H7 109.804 C5 C3 H8 109.804
C6 C4 H9 109.804 C6 C4 H10 109.804
H7 C3 H8 106.447 H9 C4 H10 106.447
H11 C5 H12 108.442 H11 C5 H13 108.442
H12 C5 H13 108.035 H14 C6 H15 108.442
H14 C6 H16 108.442 H15 C6 H15 0.000

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