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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(T)/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0011 0.6159 -0.5788   -0.5788 0.0011 0.6159
C2 -0.0011 -0.6159 -0.5788   -0.5788 -0.0010 -0.6159
C3 0.0011 2.0985 -0.5545   -0.5545 0.0011 2.0985
C4 -0.0011 -2.0985 -0.5545   -0.5545 -0.0010 -2.0985
C5 0.0011 2.6637 0.8802   0.8802 0.0010 2.6637
C6 -0.0011 -2.6637 0.8802   0.8802 -0.0011 -2.6637
H7 0.8888 2.4697 -1.1037   -1.1037 0.8889 2.4697
H8 -0.8866 2.4697 -1.1037   -1.1038 -0.8866 2.4697
H9 -0.8888 -2.4697 -1.1037   -1.1038 -0.8887 -2.4697
H10 0.8866 -2.4697 -1.1037   -1.1037 0.8867 -2.4697
H11 0.0011 3.7698 0.8614   0.8614 0.0010 3.7698
H12 -0.8940 2.3221 1.4324   1.4324 -0.8940 2.3221
H13 0.8961 2.3221 1.4324   1.4325 0.8960 2.3221
H14 -0.0011 -3.7698 0.8614   0.8614 -0.0011 -3.7698
H15 0.8940 -2.3221 1.4324   1.4325 0.8939 -2.3221
H16 -0.8961 -2.3221 1.4324   1.4324 -0.8962 -2.3221
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.2318 1.4828 2.7145 2.5144 3.5895 2.1213 2.1213 3.2539 3.2528 3.4671 2.7852 2.7852 4.6161 3.6707 3.6718
C2 1.2318 2.7145 1.4828 3.5895 2.5144 3.2539 3.2528 2.1213 2.1213 4.6161 3.6707 3.6718 3.4671 2.7852 2.7852
C3 1.4828 2.7145 4.1970 1.5420 4.9736 1.1079 1.1079 4.6863 4.6855 2.1904 2.1907 2.1907 6.0367 4.9282 4.9290
C4 2.7145 1.4828 4.1970 4.9736 1.5420 4.6863 4.6855 1.1079 1.1079 6.0367 4.9282 4.9290 2.1904 2.1907 2.1907
C5 2.5144 3.5895 1.5420 4.9736 5.3273 2.1821 2.1821 5.5748 5.5742 1.1063 1.1058 1.1058 6.4335 5.0951 5.0959
C6 3.5895 2.5144 4.9736 1.5420 5.3273 5.5748 5.5742 2.1821 2.1821 6.4335 5.0951 5.0959 1.1063 1.1058 1.1058
H7 2.1213 3.2539 1.1079 4.6863 2.1821 5.5748 1.7754 5.2494 4.9393 2.5180 3.1036 2.5405 6.6018 5.4215 5.7078
H8 2.1213 3.2528 1.1079 4.6855 2.1821 5.5742 1.7754 4.9393 5.2480 2.5180 2.5405 3.1036 6.6013 5.7065 5.4216
H9 3.2539 2.1213 4.6863 1.1079 5.5748 2.1821 5.2494 4.9393 1.7754 6.6018 5.4215 5.7078 2.5180 3.1036 2.5405
H10 3.2528 2.1213 4.6855 1.1079 5.5742 2.1821 4.9393 5.2480 1.7754 6.6013 5.7065 5.4216 2.5180 2.5405 3.1036
H11 3.4671 4.6161 2.1904 6.0367 1.1063 6.4335 2.5180 2.5180 6.6018 6.6013 1.7953 1.7953 7.5396 6.1834 6.1840
H12 2.7852 3.6707 2.1907 4.9282 1.1058 5.0951 3.1036 2.5405 5.4215 5.7065 1.7953 1.7901 6.1834 4.9765 4.6442
H13 2.7852 3.6718 2.1907 4.9290 1.1058 5.0959 2.5405 3.1036 5.7078 5.4216 1.7953 1.7901 6.1840 4.6442 4.9780
H14 4.6161 3.4671 6.0367 2.1904 6.4335 1.1063 6.6018 6.6013 2.5180 2.5180 7.5396 6.1834 6.1840 1.7953 1.7953
H15 3.6707 2.7852 4.9282 2.1907 5.0951 1.1058 5.4215 5.7065 3.1036 2.5405 6.1834 4.9765 4.6442 1.7953 1.7901
H16 3.6718 2.7852 4.9290 2.1907 5.0959 1.1058 5.7078 5.4216 2.5405 3.1036 6.1840 4.6442 4.9780 1.7953 1.7901
Maximum atom distance is 7.5396Å 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 179.057 C1 C3 C5 112.439
C2 C1 C3 179.057 C2 C4 C6 112.439
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.078 C1 C3 H8 109.078
C2 C4 H9 109.078 C2 C4 H10 109.078
C3 C5 H11 110.527 C3 C5 H12 110.576
C3 C5 H13 110.576 C4 C6 H14 110.527
C4 C6 H15 110.576 C4 C6 H16 110.576
C5 C3 H7 109.782 C5 C3 H8 109.782
C6 C4 H9 109.782 C6 C4 H10 109.782
H7 C3 H8 106.501 H9 C4 H10 106.501
H11 C5 H12 108.502 H11 C5 H13 108.502
H12 C5 H13 108.078 H14 C6 H15 108.502
H14 C6 H16 108.502 H15 C6 H15 0.000

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