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Geometry for C6H10 (2-Hexyne) 1A' C1

1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3 INChIKey=MELUCTCJOARQQG-UHFFFAOYSA-N

mPW1PW91/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 3.0657 0.1614 0.0003   1.5017 2.6775 0.0003
C2 -3.3162 0.2809 0.0003   -1.2160 -3.0980 0.0003
C3 0.6779 -0.6994 -0.0001   -0.3270 0.9175 -0.0001
C4 -0.7404 -0.3680 -0.0002   -0.6577 -0.5010 -0.0002
C5 1.5899 0.5332 -0.0004   1.1819 1.1896 -0.0004
C6 -1.9062 -0.0707 -0.0001   -0.9071 -1.6780 -0.0001
H7 3.6981 1.0515 0.0002   2.5798 2.8507 0.0002
H8 -3.4537 1.3535 -0.1576   -0.3151 -3.6960 -0.1576
H9 3.3264 -0.4302 -0.8816   1.0867 3.1732 -0.8816
H10 3.3257 -0.4293 0.8831   1.0871 3.1722 0.8831
H11 1.3544 1.1455 0.8747   1.6267 0.7075 0.8747
H12 1.3551 1.1446 -0.8762   1.6262 0.7085 -0.8762
H13 0.9050 -1.3182 0.8758   -0.7814 1.3950 0.8758
H14 0.9052 -1.3188 -0.8754   -0.7819 1.3954 -0.8754
H15 -3.8532 -0.2445 -0.7934   -1.9248 -3.3469 -0.7934
H16 -3.7870 0.0206 0.9515   -1.6578 -3.4049 0.9515
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 6.3830 2.5381 3.8427 1.5219 4.9773 1.0919 6.6293 1.0935 1.0935 2.1589 2.1589 2.7612 2.7615 6.9760 6.9198
C2 6.3830 4.1127 2.6564 4.9126 1.4532 7.0566 1.0928 6.7386 6.7379 4.8298 4.8307 4.5981 4.5985 1.0928 1.0928
C3 2.5381 4.1127 1.4565 1.5333 2.6595 3.4910 4.6162 2.8043 2.8042 2.1509 2.1509 1.0962 1.0962 4.6225 4.6216
C4 3.8427 2.6564 1.4565 2.4984 1.2032 4.6599 3.2172 4.1617 4.1614 2.7284 2.7288 2.0922 2.0923 3.2147 3.2154
C5 1.5219 4.9126 1.5333 2.4984 3.5478 2.1710 5.1122 2.1726 2.1726 1.0936 1.0936 2.1597 2.1598 5.5552 5.4845
C6 4.9773 1.4532 2.6595 1.2032 3.5478 5.7156 2.1090 5.3185 5.3181 3.5883 3.5890 3.1979 3.1981 2.1096 2.1098
H7 1.0919 7.0566 3.4910 4.6599 2.1710 5.7156 7.1599 1.7638 1.7638 2.5033 2.5033 3.7661 3.7664 7.7027 7.6154
H8 6.6293 1.0928 4.6162 3.2172 5.1122 2.1090 7.1599 7.0481 7.0868 4.9221 4.8667 5.2157 5.1629 1.7656 1.7658
H9 1.0935 6.7386 2.8043 4.1617 2.1726 5.3185 1.7638 7.0481 1.7647 3.0750 2.5231 3.1210 2.5792 7.1826 7.3596
H10 1.0935 6.7379 2.8042 4.1614 2.1726 5.3181 1.7638 7.0868 1.7647 2.5231 3.0750 2.5788 3.1213 7.3744 7.1273
H11 2.1589 4.8298 2.1509 2.7284 1.0936 3.5883 2.5033 4.9221 3.0750 2.5231 1.7508 2.5043 3.0557 5.6421 5.2636
H12 2.1589 4.8307 2.1509 2.7288 1.0936 3.5890 2.5033 4.8667 2.5231 3.0750 1.7508 3.0557 2.5042 5.3910 5.5718
H13 2.7612 4.5981 1.0962 2.0922 2.1597 3.1979 3.7661 5.2157 3.1210 2.5788 2.5043 3.0557 1.7512 5.1555 4.8798
H14 2.7615 4.5985 1.0962 2.0923 2.1598 3.1981 3.7664 5.1629 2.5792 3.1213 3.0557 2.5042 1.7512 4.8788 5.2104
H15 6.9760 1.0928 4.6225 3.2147 5.5552 2.1096 7.7027 1.7656 7.1826 7.3744 5.6421 5.3910 5.1555 4.8788 1.7662
H16 6.9198 1.0928 4.6216 3.2154 5.4845 2.1098 7.6154 1.7658 7.3596 7.1273 5.2636 5.5718 4.8798 5.2104 1.7662
Maximum atom distance is 7.7027Å between atoms H7 and H15.
picture of 2-Hexyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 C3 112.354 C2 C6 C4 179.696
C3 C4 C6 178.846 C4 C3 C5 113.344
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 110.190 C1 C5 H12 110.189
C3 C5 H11 108.775 C3 C5 H12 108.779
C4 C3 H13 109.283 C4 C3 H14 109.289
C5 C1 H7 111.256 C5 C1 H9 111.286
C5 C1 H10 111.284 C5 C3 H13 109.316
C5 C3 H14 109.319 C6 C2 H8 111.068
C6 C2 H15 111.114 C6 C2 H16 111.135
H7 C1 H9 107.621 H7 C1 H10 107.621
H8 C2 H15 107.767 H8 C2 H16 107.782
H9 C1 H10 107.582 H11 C5 H12 106.358
H13 C3 H14 106.028 H15 C2 H16 107.817

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