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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 0.0005 0.6273 -0.5963   -0.5963 0.0006 0.6273
C2 -0.0005 -0.6273 -0.5963   -0.5963 -0.0003 -0.6273
C3 0.0001 2.1238 -0.5615   -0.5615 0.0002 2.1238
C4 -0.0001 -2.1238 -0.5615   -0.5615 0.0000 -2.1238
C5 -0.0001 2.6838 0.8960   0.8960 -0.0003 2.6838
C6 0.0001 -2.6838 0.8960   0.8960 -0.0001 -2.6838
H7 0.8862 2.5031 -1.1019   -1.1017 0.8865 2.5031
H8 -0.8862 2.5027 -1.1018   -1.1020 -0.8860 2.5027
H9 -0.8862 -2.5031 -1.1019   -1.1021 -0.8860 -2.5031
H10 0.8862 -2.5027 -1.1018   -1.1016 0.8865 -2.5027
H11 -0.0004 3.7882 0.8823   0.8823 -0.0006 3.7882
H12 -0.8921 2.3397 1.4462   1.4460 -0.8925 2.3397
H13 0.8922 2.3403 1.4461   1.4463 0.8918 2.3403
H14 0.0004 -3.7882 0.8823   0.8823 0.0002 -3.7882
H15 0.8921 -2.3397 1.4462   1.4464 0.8918 -2.3397
H16 -0.8922 -2.3403 1.4461   1.4459 -0.8925 -2.3403
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.2547 1.4969 2.7514 2.5409 3.6319 2.1351 2.1351 3.2927 3.2920 3.4896 2.8108 2.8108 4.6565 3.7109 3.7115
C2 1.2547 2.7514 1.4969 3.6319 2.5409 3.2927 3.2920 2.1351 2.1351 4.6565 3.7109 3.7115 3.4896 2.8108 2.8108
C3 1.4969 2.7514 4.2477 1.5614 5.0237 1.1050 1.1050 4.7420 4.7415 2.2033 2.2076 2.2075 6.0857 4.9749 4.9754
C4 2.7514 1.4969 4.2477 5.0237 1.5614 4.7420 4.7415 1.1050 1.1050 6.0857 4.9749 4.9754 2.2033 2.2076 2.2075
C5 2.5409 3.6319 1.5614 5.0237 5.3676 2.1931 2.1930 5.6286 5.6282 1.1045 1.1031 1.1031 6.4720 5.1317 5.1322
C6 3.6319 2.5409 5.0237 1.5614 5.3676 5.6286 5.6282 2.1931 2.1930 6.4720 5.1317 5.1322 1.1045 1.1031 1.1031
H7 2.1351 3.2927 1.1050 4.7420 2.1931 5.6286 1.7725 5.3108 5.0058 2.5248 3.1116 2.5532 6.6560 5.4723 5.7544
H8 2.1351 3.2920 1.1050 4.7415 2.1930 5.6282 1.7725 5.0058 5.3100 2.5247 2.5532 3.1114 6.6557 5.7536 5.4723
H9 3.2927 2.1351 4.7420 1.1050 5.6286 2.1931 5.3108 5.0058 1.7725 6.6560 5.4723 5.7544 2.5248 3.1116 2.5532
H10 3.2920 2.1351 4.7415 1.1050 5.6282 2.1930 5.0058 5.3100 1.7725 6.6557 5.7536 5.4723 2.5247 2.5532 3.1114
H11 3.4896 4.6565 2.2033 6.0857 1.1045 6.4720 2.5248 2.5247 6.6560 6.6557 1.7919 1.7919 7.5763 6.2182 6.2186
H12 2.8108 3.7109 2.2076 4.9749 1.1031 5.1317 3.1116 2.5532 5.4723 5.7536 1.7919 1.7843 6.2182 5.0081 4.6800
H13 2.8108 3.7115 2.2075 4.9754 1.1031 5.1322 2.5532 3.1114 5.7544 5.4723 1.7919 1.7843 6.2186 4.6800 5.0091
H14 4.6565 3.4896 6.0857 2.2033 6.4720 1.1045 6.6560 6.6557 2.5248 2.5247 7.5763 6.2182 6.2186 1.7919 1.7919
H15 3.7109 2.8108 4.9749 2.2076 5.1317 1.1031 5.4723 5.7536 3.1116 2.5532 6.2182 5.0081 4.6800 1.7919 1.7843
H16 3.7115 2.8108 4.9754 2.2075 5.1322 1.1031 5.7544 5.4723 2.5532 3.1114 6.2186 4.6800 5.0091 1.7919 1.7843
Maximum atom distance is 7.5763Å 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 178.666 C1 C3 C5 112.349
C2 C1 C3 178.666 C2 C4 C6 112.349
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.364 C1 C3 H8 109.365
C2 C4 H9 109.364 C2 C4 H10 109.365
C3 C5 H11 110.305 C3 C5 H12 110.722
C3 C5 H13 110.715 C4 C6 H14 110.305
C4 C6 H15 110.722 C4 C6 H16 110.715
C5 C3 H7 109.483 C5 C3 H8 109.475
C6 C4 H9 109.483 C6 C4 H10 109.475
H7 C3 H8 106.641 H9 C4 H10 106.641
H11 C5 H12 108.531 H11 C5 H13 108.531
H12 C5 H13 107.958 H14 C6 H15 108.531
H14 C6 H16 108.531 H15 C6 H15 0.000

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