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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

B3LYP/CEP-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0001 0.6254 -0.5924   -0.5924 -0.0001 0.6254
C2 0.0001 -0.6254 -0.5924   -0.5924 0.0000 -0.6254
C3 -0.0005 2.1152 -0.5590   -0.5590 -0.0005 2.1152
C4 0.0005 -2.1152 -0.5590   -0.5590 0.0005 -2.1152
C5 -0.0005 2.6719 0.8915   0.8915 -0.0005 2.6719
C6 0.0005 -2.6719 0.8915   0.8915 0.0005 -2.6719
H7 0.8853 2.4906 -1.1014   -1.1014 0.8853 2.4906
H8 -0.8868 2.4900 -1.1011   -1.1011 -0.8868 2.4900
H9 -0.8853 -2.4906 -1.1014   -1.1014 -0.8853 -2.4906
H10 0.8868 -2.4900 -1.1011   -1.1011 0.8868 -2.4900
H11 -0.0009 3.7762 0.8781   0.8781 -0.0009 3.7762
H12 -0.8923 2.3282 1.4418   1.4418 -0.8923 2.3282
H13 0.8917 2.3288 1.4415   1.4415 0.8917 2.3288
H14 0.0009 -3.7762 0.8781   0.8781 0.0009 -3.7762
H15 0.8923 -2.3282 1.4418   1.4418 0.8923 -2.3282
H16 -0.8917 -2.3288 1.4415   1.4415 -0.8916 -2.3288
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.2508 1.4902 2.7408 2.5278 3.6158 2.1265 2.1265 3.2790 3.2789 3.4770 2.7988 2.7988 4.6407 3.6956 3.6958
C2 1.2508 2.7408 1.4902 3.6158 2.5278 3.2790 3.2789 2.1265 2.1265 4.6407 3.6956 3.6958 3.4770 2.7988 2.7988
C3 1.4902 2.7408 4.2303 1.5537 5.0020 1.1044 1.1044 4.7212 4.7211 2.1964 2.2009 2.2008 6.0641 4.9542 4.9543
C4 2.7408 1.4902 4.2303 5.0020 1.5537 4.7212 4.7211 1.1044 1.1044 6.0641 4.9542 4.9543 2.1964 2.2009 2.2008
C5 2.5278 3.6158 1.5537 5.0020 5.3437 2.1884 2.1884 5.6040 5.6038 1.1044 1.1028 1.1028 6.4481 5.1089 5.1091
C6 3.6158 2.5278 5.0020 1.5537 5.3437 5.6040 5.6038 2.1884 2.1884 6.4481 5.1089 5.1091 1.1044 1.1028 1.1028
H7 2.1265 3.2790 1.1044 4.7212 2.1884 5.6040 1.7721 5.2865 4.9806 2.5212 3.1071 2.5480 6.6312 5.4487 5.7315
H8 2.1265 3.2789 1.1044 4.7211 2.1884 5.6038 1.7721 4.9806 5.2864 2.5211 2.5480 3.1070 6.6310 5.7312 5.4484
H9 3.2790 2.1265 4.7212 1.1044 5.6040 2.1884 5.2865 4.9806 1.7721 6.6312 5.4487 5.7315 2.5212 3.1071 2.5480
H10 3.2789 2.1265 4.7211 1.1044 5.6038 2.1884 4.9806 5.2864 1.7721 6.6310 5.7312 5.4484 2.5211 2.5480 3.1070
H11 3.4770 4.6407 2.1964 6.0641 1.1044 6.4481 2.5212 2.5211 6.6312 6.6310 1.7914 1.7914 7.5524 6.1951 6.1953
H12 2.7988 3.6956 2.2009 4.9542 1.1028 5.1089 3.1071 2.5480 5.4487 5.7312 1.7914 1.7840 6.1951 4.9866 4.6570
H13 2.7988 3.6958 2.2008 4.9543 1.1028 5.1091 2.5480 3.1070 5.7315 5.4484 1.7914 1.7840 6.1953 4.6570 4.9873
H14 4.6407 3.4770 6.0641 2.1964 6.4481 1.1044 6.6312 6.6310 2.5212 2.5211 7.5524 6.1951 6.1953 1.7914 1.7914
H15 3.6956 2.7988 4.9542 2.2009 5.1089 1.1028 5.4487 5.7312 3.1071 2.5480 6.1951 4.9866 4.6570 1.7914 1.7840
H16 3.6958 2.7988 4.9543 2.2008 5.1091 1.1028 5.7315 5.4484 2.5480 3.1070 6.1953 4.6570 4.9873 1.7914 1.7840
Maximum atom distance is 7.5524Å 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 178.717 C1 C3 C5 112.279
C2 C1 C3 178.717 C2 C4 C6 112.279
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.181 C1 C3 H8 109.182
C2 C4 H9 109.181 C2 C4 H10 109.182
C3 C5 H11 110.300 C3 C5 H12 110.744
C3 C5 H13 110.740 C4 C6 H14 110.300
C4 C6 H15 110.744 C4 C6 H16 110.740
C5 C3 H7 109.676 C5 C3 H8 109.671
C6 C4 H9 109.676 C6 C4 H10 109.671
H7 C3 H8 106.692 H9 C4 H10 106.692
H11 C5 H12 108.506 H11 C5 H13 108.506
H12 C5 H13 107.964 H14 C6 H15 108.506
H14 C6 H16 108.506 H15 C6 H15 0.000

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