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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

MP2/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2545 -2.8473 0.0000   -1.9626 2.4143 0.0000
C2 -1.7805 2.8732 0.0000   1.7459 -2.8943 0.0000
C3 0.9578 -0.2964 0.0000   0.1727 0.9876 0.0000
C4 0.0000 0.8350 0.0000   0.7432 -0.3806 0.0000
C5 0.2378 -1.6780 0.0000   -1.3852 0.9764 0.0000
C6 -0.8055 1.7571 0.0000   1.1969 -1.5178 0.0000
H7 0.7353 -3.8117 0.0000   -3.0577 2.3917 0.0000
H8 -2.8080 2.4908 0.0000   0.9373 -3.6346 0.0000
H9 1.8936 -2.7984 0.8890   -1.6278 2.9609 0.8890
H10 1.8936 -2.7984 -0.8890   -1.6278 2.9609 -0.8890
H11 -0.4057 -1.7397 -0.8848   -1.7334 0.4318 -0.8848
H12 -0.4057 -1.7397 0.8848   -1.7334 0.4318 0.8848
H13 1.6062 -0.2350 -0.8854   0.5228 1.5368 -0.8854
H14 1.6062 -0.2350 0.8854   0.5228 1.5368 0.8854
H15 -1.6500 3.5028 0.8879   2.3658 -3.0651 0.8879
H16 -1.6500 3.5028 -0.8879   2.3658 -3.0651 -0.8879
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 6.4757 2.5681 3.8901 1.5495 5.0442 1.0953 6.7082 1.0960 1.0960 2.1831 2.1831 2.7805 2.7805 7.0390 7.0390
C2 6.4757 4.1886 2.7064 4.9786 1.4820 7.1426 1.0963 6.8159 6.8159 4.8941 4.8941 4.6813 4.6813 1.0963 1.0963
C3 2.5681 4.1886 1.4823 1.5579 2.7066 3.5223 4.6851 2.8153 2.8153 2.1737 2.1737 1.0991 1.0991 4.6929 4.6929
C4 3.8901 2.7064 1.4823 2.5242 1.2244 4.7045 3.2599 4.1925 4.1925 2.7525 2.7525 2.1233 2.1233 3.2601 3.2601
C5 1.5495 4.9786 1.5579 2.5242 3.5900 2.1910 5.1629 2.1880 2.1880 1.0958 1.0958 2.1768 2.1768 5.5850 5.5850
C6 5.0442 1.4820 2.7066 1.2244 3.5900 5.7780 2.1327 5.3691 5.3691 3.6291 3.6291 3.2509 3.2509 2.1329 2.1329
H7 1.0953 7.1426 3.5223 4.7045 2.1910 5.7780 7.2303 1.7773 1.7773 2.5254 2.5254 3.7862 3.7862 7.7447 7.7447
H8 6.7082 1.0963 4.6851 3.2599 5.1629 2.1327 7.2303 7.1324 7.1324 4.9448 4.9448 5.2630 5.2630 1.7758 1.7758
H9 1.0960 6.8159 2.8153 4.1925 2.1880 5.3691 1.7773 7.1324 1.7780 3.0909 2.5313 3.1308 2.5794 7.2293 7.4444
H10 1.0960 6.8159 2.8153 4.1925 2.1880 5.3691 1.7773 7.1324 1.7780 2.5313 3.0909 2.5794 3.1308 7.4444 7.2293
H11 2.1831 4.8941 2.1737 2.7525 1.0958 3.6291 2.5254 4.9448 3.0909 2.5313 1.7695 2.5123 3.0733 5.6723 5.3882
H12 2.1831 4.8941 2.1737 2.7525 1.0958 3.6291 2.5254 4.9448 2.5313 3.0909 1.7695 3.0733 2.5123 5.3882 5.6723
H13 2.7805 4.6813 1.0991 2.1233 2.1768 3.2509 3.7862 5.2630 3.1308 2.5794 2.5123 3.0733 1.7707 5.2649 4.9572
H14 2.7805 4.6813 1.0991 2.1233 2.1768 3.2509 3.7862 5.2630 2.5794 3.1308 3.0733 2.5123 1.7707 4.9572 5.2649
H15 7.0390 1.0963 4.6929 3.2601 5.5850 2.1329 7.7447 1.7758 7.2293 7.4444 5.6723 5.3882 5.2649 4.9572 1.7759
H16 7.0390 1.0963 4.6929 3.2601 5.5850 2.1329 7.7447 1.7758 7.4444 7.2293 5.3882 5.6723 4.9572 5.2649 1.7759
Maximum atom distance is 7.7447Å 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 111.465 C2 C6 C4 179.997
C3 C4 C6 179.113 C4 C3 C5 112.224
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 110.048 C1 C5 H12 110.048
C3 C5 H11 108.745 C3 C5 H12 108.745
C4 C3 H13 109.789 C4 C3 H14 109.789
C5 C1 H7 110.694 C5 C1 H9 110.425
C5 C1 H10 110.425 C5 C3 H13 108.793
C5 C3 H14 108.793 C6 C2 H8 110.728
C6 C2 H15 110.744 C6 C2 H16 110.744
H7 C1 H9 108.404 H7 C1 H10 108.404
H8 C2 H15 108.171 H8 C2 H16 108.171
H9 C1 H10 108.417 H11 C5 H12 107.695
H13 C3 H14 107.321 H15 C2 H16 108.182

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