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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

MP2/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0000 0.6117 -0.5780   -0.5780 -0.0000 0.6117
C2 0.0000 -0.6117 -0.5780   -0.5780 -0.0000 -0.6117
C3 0.0000 2.0763 -0.5502   -0.5502 -0.0000 2.0763
C4 -0.0000 -2.0763 -0.5502   -0.5502 -0.0000 -2.0763
C5 0.0013 2.6339 0.8753   0.8753 0.0013 2.6339
C6 -0.0013 -2.6339 0.8753   0.8753 -0.0012 -2.6339
H7 0.8737 2.4487 -1.0900   -1.0901 0.8736 2.4487
H8 -0.8746 2.4487 -1.0885   -1.0884 -0.8747 2.4487
H9 -0.8737 -2.4487 -1.0900   -1.0899 -0.8738 -2.4487
H10 0.8746 -2.4487 -1.0885   -1.0885 0.8746 -2.4487
H11 0.0012 3.7233 0.8617   0.8617 0.0013 3.7233
H12 -0.8793 2.2954 1.4179   1.4179 -0.8792 2.2954
H13 0.8828 2.2955 1.4163   1.4163 0.8829 2.2955
H14 -0.0012 -3.7233 0.8617   0.8617 -0.0012 -3.7233
H15 0.8793 -2.2954 1.4179   1.4178 0.8794 -2.2954
H16 -0.8828 -2.2955 1.4163   1.4164 -0.8827 -2.2955
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.2234 1.4649 2.6882 2.4902 3.5561 2.0976 2.0976 3.2236 3.2236 3.4285 2.7553 2.7553 4.5678 3.6343 3.6343
C2 1.2234 2.6882 1.4649 3.5561 2.4902 3.2236 3.2236 2.0976 2.0976 4.5678 3.6343 3.6343 3.4285 2.7553 2.7553
C3 1.4649 2.6882 4.1527 1.5307 4.9212 1.0924 1.0924 4.6401 4.6401 2.1694 2.1667 2.1667 5.9691 4.8743 4.8744
C4 2.6882 1.4649 4.1527 4.9212 1.5307 4.6401 4.6401 1.0924 1.0924 5.9691 4.8743 4.8744 2.1694 2.1667 2.1667
C5 2.4902 3.5561 1.5307 4.9212 5.2678 2.1582 2.1582 5.5191 5.5183 1.0895 1.0883 1.0883 6.3573 5.0363 5.0372
C6 3.5561 2.4902 4.9212 1.5307 5.2678 5.5191 5.5183 2.1582 2.1582 6.3573 5.0363 5.0372 1.0895 1.0883 1.0883
H7 2.0976 3.2236 1.0924 4.6401 2.1582 5.5191 1.7483 5.1998 4.8974 2.4890 3.0637 2.5110 6.5321 5.3662 5.6457
H8 2.0976 3.2236 1.0924 4.6401 2.1582 5.5183 1.7483 4.8974 5.2004 2.4890 2.5110 3.0637 6.5314 5.6449 5.3648
H9 3.2236 2.0976 4.6401 1.0924 5.5191 2.1582 5.1998 4.8974 1.7483 6.5321 5.3662 5.6457 2.4890 3.0637 2.5110
H10 3.2236 2.0976 4.6401 1.0924 5.5183 2.1582 4.8974 5.2004 1.7483 6.5314 5.6449 5.3648 2.4890 2.5110 3.0637
H11 3.4285 4.5678 2.1694 5.9691 1.0895 6.3573 2.4890 2.4890 6.5321 6.5314 1.7674 1.7674 7.4467 6.1079 6.1086
H12 2.7553 3.6343 2.1667 4.8743 1.0883 5.0363 3.0637 2.5110 5.3662 5.6449 1.7674 1.7622 6.1079 4.9162 4.5909
H13 2.7553 3.6343 2.1667 4.8744 1.0883 5.0372 2.5110 3.0637 5.6457 5.3648 1.7674 1.7622 6.1086 4.5909 4.9188
H14 4.5678 3.4285 5.9691 2.1694 6.3573 1.0895 6.5321 6.5314 2.4890 2.4890 7.4467 6.1079 6.1086 1.7674 1.7674
H15 3.6343 2.7553 4.8743 2.1667 5.0363 1.0883 5.3662 5.6449 3.0637 2.5110 6.1079 4.9162 4.5909 1.7674 1.7622
H16 3.6343 2.7553 4.8744 2.1667 5.0372 1.0883 5.6457 5.3648 2.5110 3.0637 6.1086 4.5909 4.9188 1.7674 1.7622
Maximum atom distance is 7.4467Å 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 178.915 C1 C3 C5 112.447
C2 C1 C3 178.915 C2 C4 C6 112.447
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.356 C1 C3 H8 109.356
C2 C4 H9 109.356 C2 C4 H10 109.356
C3 C5 H11 110.647 C3 C5 H12 110.509
C3 C5 H13 110.509 C4 C6 H14 110.647
C4 C6 H15 110.509 C4 C6 H16 110.509
C5 C3 H7 109.594 C5 C3 H8 109.594
C6 C4 H9 109.594 C6 C4 H10 109.594
H7 C3 H8 106.305 H9 C4 H10 106.305
H11 C5 H12 108.493 H11 C5 H13 108.493
H12 C5 H13 108.112 H14 C6 H15 108.493
H14 C6 H16 108.493 H15 C6 H15 0.000

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