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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

MP2/CEP-31G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2423 0.5937 -0.2976   0.5845 0.2636 -0.2976
C2 0.2423 -0.5937 -0.2976   -0.5845 -0.2636 -0.2976
C3 -0.5604 2.0747 -0.2837   2.0531 0.6351 -0.2837
C4 0.5604 -2.0747 -0.2837   -2.0531 -0.6351 -0.2837
C5 0.5604 2.9052 0.4503   2.9236 -0.4549 0.4503
C6 -0.5604 -2.9052 0.4503   -2.9236 0.4549 0.4503
H7 -0.6698 2.4345 -1.3301   2.4087 0.7575 -1.3301
H8 -1.5364 2.2338 0.2247   2.1767 1.6163 0.2247
H9 0.6698 -2.4345 -1.3301   -2.4087 -0.7575 -1.3301
H10 1.5364 -2.2338 0.2247   -2.1767 -1.6163 0.2247
H11 0.3076 3.9880 0.4423   3.9965 -0.1630 0.4423
H12 0.6638 2.5699 1.5034   2.5922 -0.5704 1.5034
H13 1.5390 2.7633 -0.0544   2.8172 -1.4380 -0.0544
H14 -0.3076 -3.9880 0.4423   -3.9965 0.1630 0.4423
H15 -0.6638 -2.5699 1.5034   -2.5922 0.5704 1.5034
H16 -1.5390 -2.7633 -0.0544   -2.8172 1.4380 -0.0544
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.2825 1.5149 2.7866 2.5587 3.5921 2.1535 2.1535 3.3269 3.3810 3.5173 2.8231 2.8177 4.6415 3.6646 3.6070
C2 1.2825 2.7866 1.5149 3.5921 2.5587 3.3269 3.3810 2.1535 2.1535 4.6415 3.6646 3.6070 3.5173 2.8231 2.8177
C3 1.5149 2.7866 4.2981 1.5763 5.0337 1.1120 1.1119 4.7897 4.8185 2.2229 2.2220 2.2213 6.1112 4.9776 4.9413
C4 2.7866 1.5149 4.2981 5.0337 1.5763 4.7897 4.8185 1.1120 1.1119 6.1112 4.9776 4.9413 2.2229 2.2220 2.2213
C5 2.5587 3.5921 1.5763 5.0337 5.9176 2.2147 2.2132 5.6298 5.2357 1.1119 1.1100 1.1102 6.9477 5.7083 6.0658
C6 3.5921 2.5587 5.0337 1.5763 5.9176 5.6298 5.2357 2.2147 2.2132 6.9477 5.7083 6.0658 1.1119 1.1100 1.1102
H7 2.1535 3.3269 1.1120 4.7897 2.2147 5.6298 1.7913 5.0500 5.3924 2.5514 3.1346 2.5718 6.6724 5.7509 5.4222
H8 2.1535 3.3810 1.1119 4.8185 2.2132 5.2357 1.7913 5.3924 5.4223 2.5544 2.5669 3.1331 6.3457 5.0470 5.0049
H9 3.3269 2.1535 4.7897 1.1120 5.6298 2.2147 5.0500 5.3924 1.7913 6.6724 5.7509 5.4222 2.5514 3.1346 2.5718
H10 3.3810 2.1535 4.8185 1.1119 5.2357 2.2132 5.3924 5.4223 1.7913 6.3457 5.0470 5.0049 2.5544 2.5669 3.1331
H11 3.5173 4.6415 2.2229 6.1112 1.1119 6.9477 2.5514 2.5544 6.6724 6.3457 1.8066 1.8064 7.9997 6.7138 7.0169
H12 2.8231 3.6646 2.2220 4.9776 1.1100 5.7083 3.1346 2.5669 5.7509 5.0470 1.8066 1.7973 6.7138 5.3085 5.9768
H13 2.8177 3.6070 2.2213 4.9413 1.1102 6.0658 2.5718 3.1331 5.4222 5.0049 1.8064 1.7973 7.0169 5.9768 6.3259
H14 4.6415 3.5173 6.1112 2.2229 6.9477 1.1119 6.6724 6.3457 2.5514 2.5544 7.9997 6.7138 7.0169 1.8066 1.8064
H15 3.6646 2.8231 4.9776 2.2220 5.7083 1.1100 5.7509 5.0470 3.1346 2.5669 6.7138 5.3085 5.9768 1.8066 1.7973
H16 3.6070 2.8177 4.9413 2.2213 6.0658 1.1102 5.4222 5.0049 2.5718 3.1331 7.0169 5.9768 6.3259 1.8064 1.7973
Maximum atom distance is 7.9997Å 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 169.912 C1 C3 C5 111.720
C2 C1 C3 169.912 C2 C4 C6 111.720
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.168 C1 C3 H8 109.175
C2 C4 H9 109.168 C2 C4 H10 109.175
C3 C5 H11 110.367 C3 C5 H12 110.415
C3 C5 H13 110.347 C4 C6 H14 110.367
C4 C6 H15 110.415 C4 C6 H16 110.347
C5 C3 H7 109.732 C5 C3 H8 109.625
C6 C4 H9 109.732 C6 C4 H10 109.625
H7 C3 H8 107.315 H9 C4 H10 107.315
H11 C5 H12 108.795 H11 C5 H13 108.763
H12 C5 H13 108.094 H14 C6 H15 108.795
H14 C6 H16 108.763 H15 C6 H15 0.000

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