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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

mPW1PW91/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0002 0.6046 -0.5677   -0.5677 0.0002 0.6046
C2 -0.0002 -0.6046 -0.5677   -0.5677 -0.0002 -0.6046
C3 0.0002 2.0645 -0.5485   -0.5485 0.0002 2.0645
C4 -0.0002 -2.0645 -0.5485   -0.5485 -0.0002 -2.0645
C5 -0.0014 2.6454 0.8685   0.8685 -0.0014 2.6454
C6 0.0014 -2.6454 0.8685   0.8685 0.0014 -2.6454
H7 0.8760 2.4331 -1.0956   -1.0956 0.8760 2.4331
H8 -0.8743 2.4330 -1.0975   -1.0975 -0.8743 2.4330
H9 -0.8760 -2.4331 -1.0956   -1.0956 -0.8759 -2.4331
H10 0.8743 -2.4330 -1.0975   -1.0975 0.8743 -2.4330
H11 -0.0018 3.7377 0.8355   0.8355 -0.0018 3.7377
H12 -0.8848 2.3182 1.4207   1.4207 -0.8848 2.3182
H13 0.8809 2.3188 1.4227   1.4227 0.8809 2.3188
H14 0.0018 -3.7377 0.8355   0.8355 0.0018 -3.7377
H15 0.8848 -2.3182 1.4207   1.4207 0.8848 -2.3182
H16 -0.8809 -2.3188 1.4227   1.4227 -0.8809 -2.3188
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.2092 1.4600 2.6692 2.4955 3.5532 2.0950 2.0949 3.2053 3.2049 3.4330 2.7701 2.7705 4.5634 3.6440 3.6447
C2 1.2092 2.6692 1.4600 3.5532 2.4955 3.2053 3.2049 2.0950 2.0949 4.5634 3.6440 3.6447 3.4330 2.7701 2.7705
C3 1.4600 2.6692 4.1290 1.5315 4.9185 1.0964 1.0964 4.6147 4.6144 2.1715 2.1738 2.1739 5.9650 4.8855 4.8862
C4 2.6692 1.4600 4.1290 4.9185 1.5315 4.6147 4.6144 1.0964 1.0964 5.9650 4.8855 4.8862 2.1715 2.1738 2.1739
C5 2.4955 3.5532 1.5315 4.9185 5.2909 2.1616 2.1616 5.5149 5.5156 1.0928 1.0919 1.0919 6.3832 5.0722 5.0719
C6 3.5532 2.4955 4.9185 1.5315 5.2909 5.5149 5.5156 2.1616 2.1616 6.3832 5.0722 5.0719 1.0928 1.0919 1.0919
H7 2.0950 3.2053 1.0964 4.6147 2.1616 5.5149 1.7503 5.1719 4.8661 2.4903 3.0733 2.5208 6.5248 5.3765 5.6576
H8 2.0949 3.2049 1.0964 4.6144 2.1616 5.5156 1.7503 4.8661 5.1706 2.4901 2.5209 3.0733 6.5255 5.6577 5.3787
H9 3.2053 2.0950 4.6147 1.0964 5.5149 2.1616 5.1719 4.8661 1.7503 6.5248 5.3765 5.6576 2.4903 3.0733 2.5208
H10 3.2049 2.0949 4.6144 1.0964 5.5156 2.1616 4.8661 5.1706 1.7503 6.5255 5.6577 5.3787 2.4901 2.5209 3.0733
H11 3.4330 4.5634 2.1715 5.9650 1.0928 6.3832 2.4903 2.4901 6.5248 6.5255 1.7712 1.7712 7.4755 6.1484 6.1481
H12 2.7701 3.6440 2.1738 4.8855 1.0919 5.0722 3.0733 2.5209 5.3765 5.6577 1.7712 1.7657 6.1484 4.9626 4.6370
H13 2.7705 3.6447 2.1739 4.8862 1.0919 5.0719 2.5208 3.0733 5.6576 5.3787 1.7712 1.7657 6.1481 4.6370 4.9609
H14 4.5634 3.4330 5.9650 2.1715 6.3832 1.0928 6.5248 6.5255 2.4903 2.4901 7.4755 6.1484 6.1481 1.7712 1.7712
H15 3.6440 2.7701 4.8855 2.1738 5.0722 1.0919 5.3765 5.6577 3.0733 2.5209 6.1484 4.9626 4.6370 1.7712 1.7657
H16 3.6447 2.7705 4.8862 2.1739 5.0719 1.0919 5.6576 5.3787 2.5208 3.0733 6.1481 4.6370 4.9609 1.7712 1.7657
Maximum atom distance is 7.4755Å 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 179.248 C1 C3 C5 113.044
C2 C1 C3 179.248 C2 C4 C6 113.044
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.247 C1 C3 H8 109.237
C2 C4 H9 109.247 C2 C4 H10 109.237
C3 C5 H11 110.562 C3 C5 H12 110.801
C3 C5 H13 110.806 C4 C6 H14 110.562
C4 C6 H15 110.801 C4 C6 H16 110.806
C5 C3 H7 109.574 C5 C3 H8 109.570
C6 C4 H9 109.574 C6 C4 H10 109.570
H7 C3 H8 105.921 H9 C4 H10 105.921
H11 C5 H12 108.336 H11 C5 H13 108.335
H12 C5 H13 107.902 H14 C6 H15 108.336
H14 C6 H16 108.335 H15 C6 H15 0.000

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