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	hartrees
Energy at 0K	-233.920262
Energy at 298.15K
HF Energy	-232.991880
Nuclear repulsion energy	206.468579

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.610	-0.577
C2	0.001	-0.610	-0.577
C3	-0.001	2.084	-0.552
C4	0.001	-2.084	-0.552
C5	-0.001	2.648	0.876
C6	0.001	-2.648	0.876
H7	0.876	2.453	-1.093
H8	-0.877	2.453	-1.093
H9	-0.876	-2.453	-1.093
H10	0.877	-2.453	-1.093
H11	-0.001	3.740	0.857
H12	-0.884	2.312	1.421
H13	0.882	2.312	1.421
H14	0.001	-3.740	0.857
H15	0.884	-2.312	1.421
H16	-0.882	-2.312	1.421

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2202	1.4742	2.6943	2.5030	3.5676	2.1051	2.1051	3.2271	3.2281	3.4425	2.7687	2.7687	4.5802	3.6483	3.6474
C2	1.2202		2.6943	1.4742	3.5676	2.5030	3.2271	3.2281	2.1051	2.1051	4.5802	3.6483	3.6474	3.4425	2.7687	2.7687
C3	1.4742	2.6943		4.1682	1.5353	4.9431	1.0945	1.0945	4.6522	4.6530	2.1737	2.1731	2.1731	5.9920	4.8986	4.8979
C4	2.6943	1.4742	4.1682		4.9431	1.5353	4.6522	4.6530	1.0945	1.0945	5.9920	4.8986	4.8979	2.1737	2.1731	2.1731
C5	2.5030	3.5676	1.5353	4.9431		5.2965	2.1647	2.1647	5.5378	5.5384	1.0920	1.0910	1.0910	6.3884	5.0676	5.0669
C6	3.5676	2.5030	4.9431	1.5353	5.2965		5.5378	5.5384	2.1647	2.1647	6.3884	5.0676	5.0669	1.0920	1.0910	1.0910
H7	2.1051	3.2271	1.0945	4.6522	2.1647	5.5378		1.7530	5.2090	4.9059	2.4954	3.0722	2.5182	6.5514	5.3872	5.6668
H8	2.1051	3.2281	1.0945	4.6530	2.1647	5.5384	1.7530		4.9059	5.2103	2.4954	2.5182	3.0722	6.5519	5.6680	5.3872
H9	3.2271	2.1051	4.6522	1.0945	5.5378	2.1647	5.2090	4.9059		1.7530	6.5514	5.3872	5.6668	2.4954	3.0722	2.5182
H10	3.2281	2.1051	4.6530	1.0945	5.5384	2.1647	4.9059	5.2103	1.7530		6.5519	5.6680	5.3872	2.4954	2.5182	3.0722
H11	3.4425	4.5802	2.1737	5.9920	1.0920	6.3884	2.4954	2.4954	6.5514	6.5519		1.7718	1.7718	7.4802	6.1421	6.1416
H12	2.7687	3.6483	2.1731	4.8986	1.0910	5.0676	3.0722	2.5182	5.3872	5.6680	1.7718		1.7668	6.1421	4.9500	4.6232
H13	2.7687	3.6474	2.1731	4.8979	1.0910	5.0669	2.5182	3.0722	5.6668	5.3872	1.7718	1.7668		6.1416	4.6232	4.9486
H14	4.5802	3.4425	5.9920	2.1737	6.3884	1.0920	6.5514	6.5519	2.4954	2.4954	7.4802	6.1421	6.1416		1.7718	1.7718
H15	3.6483	2.7687	4.8986	2.1731	5.0676	1.0910	5.3872	5.6680	3.0722	2.5182	6.1421	4.9500	4.6232	1.7718		1.7668
H16	3.6474	2.7687	4.8979	2.1731	5.0669	1.0910	5.6668	5.3872	2.5182	3.0722	6.1416	4.6232	4.9486	1.7718	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.021	C1	C3	C5	112.533
C1	C3	H7	109.180	C1	C3	H8	109.180
C2	C1	C3	179.021	C2	C4	C6	112.533
C2	C4	H9	109.180	C2	C4	H10	109.180
C3	C5	H11	110.518	C3	C5	H12	110.537
C3	C5	H13	110.537	C4	C6	H14	110.518
C4	C6	H15	110.537	C4	C6	H16	110.537
C5	C3	H7	109.669	C5	C3	H8	109.669
C6	C4	H9	109.669	C6	C4	H10	109.669
H7	C3	H8	106.422	H9	C4	H10	106.422
H11	C5	H12	108.516	H11	C5	H13	108.516
H12	C5	H13	108.142	H14	C6	H15	108.516
H14	C6	H16	108.516	H15	C6	H15	0.000

All results from a given calculation for C₆H₁₀ (3-Hexyne)

using model chemistry: CCSD(T)/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H10 (3-Hexyne)

using model chemistry: CCSD(T)/6-31G**

States and conformations

All results from a given calculation for C₆H₁₀ (3-Hexyne)