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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/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0001 0.6133 -0.5702   -0.5702 0.0000 0.6133
C2 -0.0001 -0.6133 -0.5702   -0.5702 -0.0001 -0.6133
C3 0.0002 2.0774 -0.5501   -0.5501 0.0001 2.0774
C4 -0.0002 -2.0774 -0.5501   -0.5501 -0.0002 -2.0774
C5 -0.0002 2.6680 0.8720   0.8720 -0.0001 2.6680
C6 0.0002 -2.6680 0.8720   0.8720 0.0002 -2.6680
H7 0.8867 2.4516 -1.1090   -1.1091 0.8866 2.4516
H8 -0.8861 2.4517 -1.1094   -1.1094 -0.8861 2.4517
H9 -0.8867 -2.4516 -1.1090   -1.1089 -0.8868 -2.4516
H10 0.8861 -2.4517 -1.1094   -1.1095 0.8860 -2.4517
H11 -0.0001 3.7759 0.8340   0.8340 -0.0001 3.7759
H12 -0.8952 2.3395 1.4369   1.4369 -0.8951 2.3395
H13 0.8945 2.3395 1.4373   1.4372 0.8946 2.3395
H14 0.0001 -3.7759 0.8340   0.8340 0.0002 -3.7759
H15 0.8952 -2.3395 1.4369   1.4368 0.8952 -2.3395
H16 -0.8945 -2.3395 1.4373   1.4374 -0.8944 -2.3395
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.2265 1.4642 2.6907 2.5103 3.5842 2.1109 2.1109 3.2358 3.2357 3.4603 2.7945 2.7946 4.6083 3.6808 3.6809
C2 1.2265 2.6907 1.4642 3.5842 2.5103 3.2358 3.2357 2.1109 2.1109 4.6083 3.6808 3.6809 3.4603 2.7945 2.7946
C3 1.4642 2.6907 4.1548 1.5398 4.9539 1.1128 1.1128 4.6487 4.6487 2.1910 2.1950 2.1950 6.0146 4.9252 4.9253
C4 2.6907 1.4642 4.1548 4.9539 1.5398 4.6487 4.6487 1.1128 1.1128 6.0146 4.9252 4.9253 2.1910 2.1950 2.1950
C5 2.5103 3.5842 1.5398 4.9539 5.3360 2.1812 2.1812 5.5606 5.5608 1.1085 1.1082 1.1082 6.4440 5.1182 5.1180
C6 3.5842 2.5103 4.9539 1.5398 5.3360 5.5606 5.5608 2.1812 2.1812 6.4440 5.1182 5.1180 1.1085 1.1082 1.1082
H7 2.1109 3.2358 1.1128 4.6487 2.1812 5.5606 1.7728 5.2141 4.9033 2.5130 3.1095 2.5488 6.5835 5.4255 5.7106
H8 2.1109 3.2357 1.1128 4.6487 2.1812 5.5608 1.7728 4.9033 5.2137 2.5130 2.5488 3.1095 6.5836 5.7107 5.4260
H9 3.2358 2.1109 4.6487 1.1128 5.5606 2.1812 5.2141 4.9033 1.7728 6.5835 5.4255 5.7106 2.5130 3.1095 2.5488
H10 3.2357 2.1109 4.6487 1.1128 5.5608 2.1812 4.9033 5.2137 1.7728 6.5836 5.7107 5.4260 2.5130 2.5488 3.1095
H11 3.4603 4.6083 2.1910 6.0146 1.1085 6.4440 2.5130 2.5130 6.5835 6.5836 1.7965 1.7965 7.5517 6.2099 6.2098
H12 2.7945 3.6808 2.1950 4.9252 1.1082 5.1182 3.1095 2.5488 5.4255 5.7107 1.7965 1.7897 6.2099 5.0099 4.6790
H13 2.7946 3.6809 2.1950 4.9253 1.1082 5.1180 2.5488 3.1095 5.7106 5.4260 1.7965 1.7897 6.2098 4.6790 5.0093
H14 4.6083 3.4603 6.0146 2.1910 6.4440 1.1085 6.5835 6.5836 2.5130 2.5130 7.5517 6.2099 6.2098 1.7965 1.7965
H15 3.6808 2.7945 4.9252 2.1950 5.1182 1.1082 5.4255 5.7107 3.1095 2.5488 6.2099 5.0099 4.6790 1.7965 1.7897
H16 3.6809 2.7946 4.9253 2.1950 5.1180 1.1082 5.7106 5.4260 2.5488 3.1095 6.2098 4.6790 5.0093 1.7965 1.7897
Maximum atom distance is 7.5517Å 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 179.214 C1 C3 C5 113.341
C2 C1 C3 179.214 C2 C4 C6 113.341
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.234 C1 C3 H8 109.230
C2 C4 H9 109.234 C2 C4 H10 109.230
C3 C5 H11 110.592 C3 C5 H12 110.931
C3 C5 H13 110.931 C4 C6 H14 110.592
C4 C6 H15 110.931 C4 C6 H16 110.931
C5 C3 H7 109.573 C5 C3 H8 109.574
C6 C4 H9 109.573 C6 C4 H10 109.574
H7 C3 H8 105.597 H9 C4 H10 105.597
H11 C5 H12 108.286 H11 C5 H13 108.285
H12 C5 H13 107.704 H14 C6 H15 108.286
H14 C6 H16 108.285 H15 C6 H15 0.000

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