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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

mPW1PW91/6-311G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0001 0.6020 -0.5652   -0.5652 -0.0000 0.6020
C2 0.0001 -0.6020 -0.5652   -0.5652 0.0002 -0.6020
C3 0.0005 2.0595 -0.5482   -0.5482 0.0006 2.0595
C4 -0.0005 -2.0595 -0.5482   -0.5482 -0.0005 -2.0595
C5 -0.0001 2.6421 0.8670   0.8669 -0.0002 2.6421
C6 0.0001 -2.6421 0.8670   0.8670 0.0000 -2.6421
H7 0.8760 2.4230 -1.0963   -1.0962 0.8762 2.4230
H8 -0.8740 2.4236 -1.0973   -1.0974 -0.8739 2.4236
H9 -0.8760 -2.4230 -1.0963   -1.0964 -0.8759 -2.4230
H10 0.8740 -2.4236 -1.0973   -1.0973 0.8742 -2.4236
H11 -0.0001 3.7336 0.8328   0.8328 -0.0002 3.7336
H12 -0.8827 2.3156 1.4192   1.4191 -0.8828 2.3156
H13 0.8820 2.3157 1.4200   1.4201 0.8818 2.3157
H14 0.0001 -3.7336 0.8328   0.8328 0.0001 -3.7336
H15 0.8827 -2.3156 1.4192   1.4193 0.8825 -2.3156
H16 -0.8820 -2.3157 1.4200   1.4199 -0.8821 -2.3157
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.2039 1.4576 2.6615 2.4926 3.5461 2.0895 2.0894 3.1937 3.1940 3.4295 2.7664 2.7669 4.5554 3.6372 3.6375
C2 1.2039 2.6615 1.4576 3.5461 2.4926 3.1937 3.1940 2.0895 2.0894 4.5554 3.6372 3.6375 3.4295 2.7664 2.7669
C3 1.4576 2.6615 4.1189 1.5304 4.9099 1.0950 1.0950 4.6002 4.6003 2.1703 2.1717 2.1718 5.9554 4.8775 4.8780
C4 2.6615 1.4576 4.1189 4.9099 1.5304 4.6002 4.6003 1.0950 1.0950 5.9554 4.8775 4.8780 2.1703 2.1717 2.1718
C5 2.4926 3.5461 1.5304 4.9099 5.2843 2.1610 2.1610 5.5025 5.5031 1.0920 1.0911 1.0911 6.3758 5.0659 5.0659
C6 3.5461 2.4926 4.9099 1.5304 5.2843 5.5025 5.5031 2.1610 2.1610 6.3758 5.0659 5.0659 1.0920 1.0911 1.0911
H7 2.0895 3.1937 1.0950 4.6002 2.1610 5.5025 1.7501 5.1530 4.8466 2.4914 3.0712 2.5186 6.5110 5.3649 5.6461
H8 2.0894 3.1940 1.0950 4.6003 2.1610 5.5031 1.7501 4.8466 5.1528 2.4911 2.5189 3.0712 6.5116 5.6462 5.3664
H9 3.1937 2.0895 4.6002 1.0950 5.5025 2.1610 5.1530 4.8466 1.7501 6.5110 5.3649 5.6461 2.4914 3.0712 2.5186
H10 3.1940 2.0894 4.6003 1.0950 5.5031 2.1610 4.8466 5.1528 1.7501 6.5116 5.6462 5.3664 2.4911 2.5189 3.0712
H11 3.4295 4.5554 2.1703 5.9554 1.0920 6.3758 2.4914 2.4911 6.5110 6.5116 1.7702 1.7701 7.4672 6.1413 6.1414
H12 2.7664 3.6372 2.1717 4.8775 1.0911 5.0659 3.0712 2.5189 5.3649 5.6462 1.7702 1.7646 6.1413 4.9562 4.6313
H13 2.7669 3.6375 2.1718 4.8780 1.0911 5.0659 2.5186 3.0712 5.6461 5.3664 1.7701 1.7646 6.1414 4.6313 4.9560
H14 4.5554 3.4295 5.9554 2.1703 6.3758 1.0920 6.5110 6.5116 2.4914 2.4911 7.4672 6.1413 6.1414 1.7702 1.7701
H15 3.6372 2.7664 4.8775 2.1717 5.0659 1.0911 5.3649 5.6462 3.0712 2.5189 6.1413 4.9562 4.6313 1.7702 1.7646
H16 3.6375 2.7669 4.8780 2.1718 5.0659 1.0911 5.6461 5.3664 2.5186 3.0712 6.1414 4.6313 4.9560 1.7701 1.7646
Maximum atom distance is 7.4672Å 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 179.333 C1 C3 C5 113.045
C2 C1 C3 179.333 C2 C4 C6 113.045
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.058 C1 C3 H8 109.048
C2 C4 H9 109.058 C2 C4 H10 109.048
C3 C5 H11 110.589 C3 C5 H12 110.758
C3 C5 H13 110.762 C4 C6 H14 110.589
C4 C6 H15 110.758 C4 C6 H16 110.762
C5 C3 H7 109.680 C5 C3 H8 109.680
C6 C4 H9 109.680 C6 C4 H10 109.680
H7 C3 H8 106.090 H9 C4 H10 106.090
H11 C5 H12 108.355 H11 C5 H13 108.354
H12 C5 H13 107.927 H14 C6 H15 108.355
H14 C6 H16 108.354 H15 C6 H15 0.000

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