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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

PBEPBE/6-31G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6135 -0.5801   -0.5801 0.0001 0.6135
C2 -0.0000 -0.6135 -0.5801   -0.5801 0.0001 -0.6135
C3 0.0000 2.0807 -0.5535   -0.5535 0.0001 2.0807
C4 -0.0000 -2.0807 -0.5535   -0.5535 0.0001 -2.0807
C5 -0.0008 2.6649 0.8804   0.8804 -0.0009 2.6649
C6 0.0008 -2.6649 0.8804   0.8804 0.0007 -2.6649
H7 0.8836 2.4652 -1.1011   -1.1010 0.8838 2.4652
H8 -0.8830 2.4652 -1.1021   -1.1023 -0.8828 2.4652
H9 -0.8836 -2.4652 -1.1011   -1.1013 -0.8835 -2.4652
H10 0.8830 -2.4652 -1.1021   -1.1020 0.8831 -2.4652
H11 -0.0008 3.7679 0.8479   0.8479 -0.0010 3.7679
H12 -0.8930 2.3325 1.4367   1.4365 -0.8933 2.3325
H13 0.8909 2.3326 1.4377   1.4378 0.8907 2.3326
H14 0.0008 -3.7679 0.8479   0.8479 0.0007 -3.7679
H15 0.8930 -2.3325 1.4367   1.4368 0.8928 -2.3325
H16 -0.8909 -2.3326 1.4377   1.4375 -0.8911 -2.3326
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.2269 1.4675 2.6943 2.5182 3.5890 2.1169 2.1169 3.2451 3.2451 3.4626 2.7964 2.7965 4.6082 3.6801 3.6803
C2 1.2269 2.6943 1.4675 3.5890 2.5182 3.2451 3.2451 2.1169 2.1169 4.6082 3.6801 3.6803 3.4626 2.7964 2.7965
C3 1.4675 2.6943 4.1615 1.5483 4.9575 1.1084 1.1084 4.6633 4.6633 2.1933 2.1959 2.1959 6.0142 4.9229 4.9230
C4 2.6943 1.4675 4.1615 4.9575 1.5483 4.6633 4.6633 1.1084 1.1084 6.0142 4.9229 4.9230 2.1933 2.1959 2.1959
C5 2.5182 3.5890 1.5483 4.9575 5.3297 2.1791 2.1791 5.5699 5.5704 1.1035 1.1027 1.1027 6.4329 5.1070 5.1066
C6 3.5890 2.5182 4.9575 1.5483 5.3297 5.5699 5.5704 2.1791 2.1791 6.4329 5.1070 5.1066 1.1035 1.1027 1.1027
H7 2.1169 3.2451 1.1084 4.6633 2.1791 5.5699 1.7666 5.2376 4.9305 2.5056 3.1007 2.5423 6.5902 5.4276 5.7108
H8 2.1169 3.2451 1.1084 4.6633 2.1791 5.5704 1.7666 4.9305 5.2371 2.5056 2.5423 3.1008 6.5906 5.7112 5.4286
H9 3.2451 2.1169 4.6633 1.1084 5.5699 2.1791 5.2376 4.9305 1.7666 6.5902 5.4276 5.7108 2.5056 3.1007 2.5423
H10 3.2451 2.1169 4.6633 1.1084 5.5704 2.1791 4.9305 5.2371 1.7666 6.5906 5.7112 5.4286 2.5056 2.5423 3.1008
H11 3.4626 4.6082 2.1933 6.0142 1.1035 6.4329 2.5056 2.5056 6.5902 6.5906 1.7897 1.7897 7.5358 6.1936 6.1932
H12 2.7964 3.6801 2.1959 4.9229 1.1027 5.1070 3.1007 2.5423 5.4276 5.7112 1.7897 1.7839 6.1936 4.9952 4.6650
H13 2.7965 3.6803 2.1959 4.9230 1.1027 5.1066 2.5423 3.1008 5.7108 5.4286 1.7897 1.7839 6.1932 4.6650 4.9938
H14 4.6082 3.4626 6.0142 2.1933 6.4329 1.1035 6.5902 6.5906 2.5056 2.5056 7.5358 6.1936 6.1932 1.7897 1.7897
H15 3.6801 2.7964 4.9229 2.1959 5.1070 1.1027 5.4276 5.7112 3.1007 2.5423 6.1936 4.9952 4.6650 1.7897 1.7839
H16 3.6803 2.7965 4.9230 2.1959 5.1066 1.1027 5.7108 5.4286 2.5423 3.1008 6.1932 4.6650 4.9938 1.7897 1.7839
Maximum atom distance is 7.5358Å 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 178.961 C1 C3 C5 113.203
C2 C1 C3 178.961 C2 C4 C6 113.203
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.748 C1 C3 H8 109.746
C2 C4 H9 109.748 C2 C4 H10 109.746
C3 C5 H11 110.475 C3 C5 H12 110.724
C3 C5 H13 110.725 C4 C6 H14 110.475
C4 C6 H15 110.724 C4 C6 H16 110.725
C5 C3 H7 109.094 C5 C3 H8 109.094
C6 C4 H9 109.094 C6 C4 H10 109.094
H7 C3 H8 105.677 H9 C4 H10 105.677
H11 C5 H12 108.429 H11 C5 H13 108.429
H12 C5 H13 107.970 H14 C6 H15 108.429
H14 C6 H16 108.429 H15 C6 H15 0.000

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