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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

mPW1PW91/cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0000 0.6008 -0.5638   -0.5638 -0.0000 0.6008
C2 0.0000 -0.6008 -0.5638   -0.5638 0.0000 -0.6008
C3 0.0000 2.0563 -0.5468   -0.5468 0.0000 2.0563
C4 -0.0000 -2.0563 -0.5468   -0.5468 -0.0000 -2.0563
C5 -0.0010 2.6398 0.8649   0.8649 -0.0010 2.6398
C6 0.0010 -2.6398 0.8649   0.8649 0.0010 -2.6398
H7 0.8737 2.4199 -1.0942   -1.0942 0.8737 2.4199
H8 -0.8728 2.4200 -1.0956   -1.0956 -0.8728 2.4200
H9 -0.8737 -2.4199 -1.0942   -1.0943 -0.8737 -2.4199
H10 0.8728 -2.4200 -1.0956   -1.0956 0.8728 -2.4200
H11 -0.0010 3.7292 0.8282   0.8282 -0.0010 3.7292
H12 -0.8820 2.3153 1.4172   1.4172 -0.8820 2.3153
H13 0.8791 2.3153 1.4185   1.4185 0.8791 2.3153
H14 0.0010 -3.7292 0.8282   0.8282 0.0010 -3.7292
H15 0.8820 -2.3153 1.4172   1.4172 0.8820 -2.3153
H16 -0.8791 -2.3153 1.4185   1.4185 -0.8791 -2.3153
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.2017 1.4556 2.6572 2.4897 3.5416 2.0866 2.0866 3.1890 3.1890 3.4241 2.7643 2.7644 4.5483 3.6340 3.6340
C2 1.2017 2.6572 1.4556 3.5416 2.4897 3.1890 3.1890 2.0866 2.0866 4.5483 3.6340 3.6340 3.4241 2.7643 2.7644
C3 1.4556 2.6572 4.1126 1.5276 4.9037 1.0932 1.0932 4.5934 4.5934 2.1655 2.1685 2.1685 5.9467 4.8730 4.8730
C4 2.6572 1.4556 4.1126 4.9037 1.5276 4.5934 4.5934 1.0932 1.0932 5.9467 4.8730 4.8730 2.1655 2.1685 2.1685
C5 2.4897 3.5416 1.5276 4.9037 5.2795 2.1568 2.1568 5.4955 5.4962 1.0901 1.0892 1.0892 6.3691 5.0634 5.0626
C6 3.5416 2.4897 4.9037 1.5276 5.2795 5.4955 5.4962 2.1568 2.1568 6.3691 5.0634 5.0626 1.0901 1.0892 1.0892
H7 2.0866 3.1890 1.0932 4.5934 2.1568 5.4955 1.7465 5.1456 4.8399 2.4850 3.0661 2.5149 6.5015 5.3600 5.6399
H8 2.0866 3.1890 1.0932 4.5934 2.1568 5.4962 1.7465 4.8399 5.1451 2.4850 2.5149 3.0661 6.5021 5.6406 5.3613
H9 3.1890 2.0866 4.5934 1.0932 5.4955 2.1568 5.1456 4.8399 1.7465 6.5015 5.3600 5.6399 2.4850 3.0661 2.5149
H10 3.1890 2.0866 4.5934 1.0932 5.4962 2.1568 4.8399 5.1451 1.7465 6.5021 5.6406 5.3613 2.4850 2.5149 3.0661
H11 3.4241 4.5483 2.1655 5.9467 1.0901 6.3691 2.4850 2.4850 6.5015 6.5021 1.7670 1.7670 7.4584 6.1370 6.1364
H12 2.7643 3.6340 2.1685 4.8730 1.0892 5.0634 3.0661 2.5149 5.3600 5.6406 1.7670 1.7611 6.1370 4.9553 4.6306
H13 2.7644 3.6340 2.1685 4.8730 1.0892 5.0626 2.5149 3.0661 5.6399 5.3613 1.7670 1.7611 6.1364 4.6306 4.9532
H14 4.5483 3.4241 5.9467 2.1655 6.3691 1.0901 6.5015 6.5021 2.4850 2.4850 7.4584 6.1370 6.1364 1.7670 1.7670
H15 3.6340 2.7643 4.8730 2.1685 5.0634 1.0892 5.3600 5.6406 3.0661 2.5149 6.1370 4.9553 4.6306 1.7670 1.7611
H16 3.6340 2.7644 4.8730 2.1685 5.0626 1.0892 5.6399 5.3613 2.5149 3.0661 6.1364 4.6306 4.9532 1.7670 1.7611
Maximum atom distance is 7.4584Å 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 179.333 C1 C3 C5 113.122
C2 C1 C3 179.333 C2 C4 C6 113.122
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.074 C1 C3 H8 109.072
C2 C4 H9 109.074 C2 C4 H10 109.072
C3 C5 H11 110.525 C3 C5 H12 110.814
C3 C5 H13 110.815 C4 C6 H14 110.525
C4 C6 H15 110.814 C4 C6 H16 110.815
C5 C3 H7 109.650 C5 C3 H8 109.649
C6 C4 H9 109.650 C6 C4 H10 109.649
H7 C3 H8 106.025 H9 C4 H10 106.025
H11 C5 H12 108.349 H11 C5 H13 108.349
H12 C5 H13 107.890 H14 C6 H15 108.349
H14 C6 H16 108.349 H15 C6 H15 0.000

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