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	hartrees
Energy at 0K	-233.975991
Energy at 298.15K
HF Energy	-232.999051
Nuclear repulsion energy	205.076014

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.616	-0.584
C2	-0.000	-0.616	-0.584
C3	0.000	2.099	-0.556
C4	-0.000	-2.099	-0.556
C5	0.000	2.654	0.884
C6	-0.000	-2.654	0.884
H7	0.888	2.469	-1.101
H8	-0.888	2.469	-1.101
H9	-0.888	-2.469	-1.101
H10	0.888	-2.469	-1.101
H11	0.000	3.758	0.872
H12	-0.894	2.309	1.432
H13	0.894	2.309	1.432
H14	-0.000	-3.758	0.872
H15	0.894	-2.309	1.432
H16	-0.894	-2.309	1.432

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2324	1.4829	2.7153	2.5114	3.5846	2.1184	2.1184	3.2516	3.2515	3.4627	2.7800	2.7800	4.6102	3.6634	3.6634
C2	1.2324		2.7153	1.4829	3.5846	2.5114	3.2516	3.2515	2.1184	2.1184	4.6102	3.6634	3.6634	3.4627	2.7800	2.7800
C3	1.4829	2.7153		4.1978	1.5440	4.9664	1.1055	1.1055	4.6848	4.6848	2.1893	2.1903	2.1903	6.0288	4.9178	4.9178
C4	2.7153	1.4829	4.1978		4.9664	1.5440	4.6848	4.6848	1.1055	1.1055	6.0288	4.9178	4.9178	2.1893	2.1903	2.1903
C5	2.5114	3.5846	1.5440	4.9664		5.3080	2.1830	2.1830	5.5652	5.5652	1.1044	1.1036	1.1036	6.4123	5.0727	5.0727
C6	3.5846	2.5114	4.9664	1.5440	5.3080		5.5652	5.5652	2.1830	2.1830	6.4123	5.0727	5.0727	1.1044	1.1036	1.1036
H7	2.1184	3.2516	1.1055	4.6848	2.1830	5.5652		1.7760	5.2469	4.9371	2.5188	3.1014	2.5385	6.5920	5.4079	5.6939
H8	2.1184	3.2515	1.1055	4.6848	2.1830	5.5652	1.7760		4.9371	5.2468	2.5188	2.5385	3.1014	6.5920	5.6939	5.4079
H9	3.2516	2.1184	4.6848	1.1055	5.5652	2.1830	5.2469	4.9371		1.7760	6.5920	5.4079	5.6939	2.5188	3.1014	2.5385
H10	3.2515	2.1184	4.6848	1.1055	5.5652	2.1830	4.9371	5.2468	1.7760		6.5920	5.6939	5.4079	2.5188	2.5385	3.1014
H11	3.4627	4.6102	2.1893	6.0288	1.1044	6.4123	2.5188	2.5188	6.5920	6.5920		1.7925	1.7925	7.5166	6.1585	6.1585
H12	2.7800	3.6634	2.1903	4.9178	1.1036	5.0727	3.1014	2.5385	5.4079	5.6939	1.7925		1.7877	6.1585	4.9523	4.6184
H13	2.7800	3.6634	2.1903	4.9178	1.1036	5.0727	2.5385	3.1014	5.6939	5.4079	1.7925	1.7877		6.1585	4.6184	4.9523
H14	4.6102	3.4627	6.0288	2.1893	6.4123	1.1044	6.5920	6.5920	2.5188	2.5188	7.5166	6.1585	6.1585		1.7925	1.7925
H15	3.6634	2.7800	4.9178	2.1903	5.0727	1.1036	5.4079	5.6939	3.1014	2.5385	6.1585	4.9523	4.6184	1.7925		1.7877
H16	3.6634	2.7800	4.9178	2.1903	5.0727	1.1036	5.6939	5.4079	2.5385	3.1014	6.1585	4.6184	4.9523	1.7925	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.949	C1	C3	C5	112.121
C1	C3	H7	108.984	C1	C3	H8	108.984
C2	C1	C3	178.949	C2	C4	C6	112.121
C2	C4	H9	108.984	C2	C4	H10	108.984
C3	C5	H11	110.413	C3	C5	H12	110.542
C3	C5	H13	110.542	C4	C6	H14	110.413
C4	C6	H15	110.542	C4	C6	H16	110.542
C5	C3	H7	109.860	C5	C3	H8	109.860
C6	C4	H9	109.860	C6	C4	H10	109.860
H7	C3	H8	106.886	H9	C4	H10	106.886
H11	C5	H12	108.548	H11	C5	H13	108.548
H12	C5	H13	108.176	H14	C6	H15	108.548
H14	C6	H16	108.548	H15	C6	H15	0.000

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

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

States and conformations

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