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	hartrees
Energy at 0K	-233.959063
Energy at 298.15K
HF Energy	-232.998618
Nuclear repulsion energy	204.868878

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.617	-0.587
C2	0.000	-0.617	-0.587
C3	-0.000	2.101	-0.556
C4	0.000	-2.101	-0.556
C5	-0.000	2.655	0.887
C6	0.000	-2.655	0.887
H7	0.888	2.472	-1.101
H8	-0.889	2.472	-1.101
H9	-0.888	-2.472	-1.101
H10	0.889	-2.472	-1.101
H11	-0.000	3.760	0.875
H12	-0.895	2.309	1.435
H13	0.894	2.309	1.435
H14	0.000	-3.760	0.875
H15	0.895	-2.309	1.435
H16	-0.894	-2.309	1.435

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2335	1.4849	2.7182	2.5149	3.5879	2.1207	2.1207	3.2550	3.2554	3.4666	2.7839	2.7839	4.6144	3.6669	3.6666
C2	1.2335		2.7182	1.4849	3.5879	2.5149	3.2550	3.2554	2.1207	2.1207	4.6144	3.6669	3.6666	3.4666	2.7839	2.7839
C3	1.4849	2.7182		4.2026	1.5455	4.9700	1.1064	1.1064	4.6908	4.6911	2.1909	2.1925	2.1925	6.0335	4.9207	4.9205
C4	2.7182	1.4849	4.2026		4.9700	1.5455	4.6908	4.6911	1.1064	1.1064	6.0335	4.9207	4.9205	2.1909	2.1925	2.1925
C5	2.5149	3.5879	1.5455	4.9700		5.3092	2.1851	2.1851	5.5700	5.5702	1.1054	1.1046	1.1046	6.4145	5.0730	5.0728
C6	3.5879	2.5149	4.9700	1.5455	5.3092		5.5700	5.5702	2.1851	2.1851	6.4145	5.0730	5.0728	1.1054	1.1046	1.1046
H7	2.1207	3.2550	1.1064	4.6908	2.1851	5.5700		1.7773	5.2541	4.9446	2.5206	3.1043	2.5411	6.5981	5.4119	5.6978
H8	2.1207	3.2554	1.1064	4.6911	2.1851	5.5702	1.7773		4.9446	5.2546	2.5206	2.5411	3.1043	6.5983	5.6983	5.4119
H9	3.2550	2.1207	4.6908	1.1064	5.5700	2.1851	5.2541	4.9446		1.7773	6.5981	5.4119	5.6978	2.5206	3.1043	2.5411
H10	3.2554	2.1207	4.6911	1.1064	5.5702	2.1851	4.9446	5.2546	1.7773		6.5983	5.6983	5.4119	2.5206	2.5411	3.1043
H11	3.4666	4.6144	2.1909	6.0335	1.1054	6.4145	2.5206	2.5206	6.5981	6.5983		1.7943	1.7943	7.5198	6.1597	6.1595
H12	2.7839	3.6669	2.1925	4.9207	1.1046	5.0730	3.1043	2.5411	5.4119	5.6983	1.7943		1.7891	6.1597	4.9521	4.6173
H13	2.7839	3.6666	2.1925	4.9205	1.1046	5.0728	2.5411	3.1043	5.6978	5.4119	1.7943	1.7891		6.1595	4.6173	4.9515
H14	4.6144	3.4666	6.0335	2.1909	6.4145	1.1054	6.5981	6.5983	2.5206	2.5206	7.5198	6.1597	6.1595		1.7943	1.7943
H15	3.6669	2.7839	4.9207	2.1925	5.0730	1.1046	5.4119	5.6983	3.1043	2.5411	6.1597	4.9521	4.6173	1.7943		1.7891
H16	3.6666	2.7839	4.9205	2.1925	5.0728	1.1046	5.6978	5.4119	2.5411	3.1043	6.1595	4.6173	4.9515	1.7943	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.816	C1	C3	C5	112.161
C1	C3	H7	108.970	C1	C3	H8	108.970
C2	C1	C3	178.816	C2	C4	C6	112.161
C2	C4	H9	108.970	C2	C4	H10	108.970
C3	C5	H11	110.378	C3	C5	H12	110.554
C3	C5	H13	110.554	C4	C6	H14	110.378
C4	C6	H15	110.554	C4	C6	H16	110.554
C5	C3	H7	109.862	C5	C3	H8	109.862
C6	C4	H9	109.862	C6	C4	H10	109.862
H7	C3	H8	106.868	H9	C4	H10	106.868
H11	C5	H12	108.562	H11	C5	H13	108.562
H12	C5	H13	108.160	H14	C6	H15	108.562
H14	C6	H16	108.562	H15	C6	H15	0.000

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

using model chemistry: QCISD(T)/aug-cc-pVDZ

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: QCISD(T)/aug-cc-pVDZ

States and conformations

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