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	hartrees
Energy at 0K	-234.160501
Energy at 298.15K
HF Energy	-233.059473
Nuclear repulsion energy	207.036699

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.607	-0.580
C2	-0.000	-0.607	-0.580
C3	0.000	2.076	-0.552
C4	-0.000	-2.076	-0.552
C5	0.000	2.630	0.879
C6	-0.000	-2.630	0.879
H7	0.877	2.444	-1.093
H8	-0.876	2.444	-1.093
H9	-0.877	-2.444	-1.093
H10	0.876	-2.444	-1.093
H11	0.000	3.722	0.866
H12	-0.883	2.289	1.421
H13	0.883	2.289	1.421
H14	-0.000	-3.722	0.866
H15	0.883	-2.289	1.421
H16	-0.883	-2.289	1.421

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2137	1.4698	2.6834	2.4947	3.5509	2.0992	2.0992	3.2157	3.2152	3.4348	2.7598	2.7598	4.5643	3.6293	3.6297
C2	1.2137		2.6834	1.4698	3.5509	2.4947	3.2157	3.2152	2.0992	2.0992	4.5643	3.6293	3.6297	3.4348	2.7598	2.7598
C3	1.4698	2.6834		4.1528	1.5345	4.9196	1.0936	1.0936	4.6364	4.6361	2.1728	2.1726	2.1726	5.9696	4.8716	4.8719
C4	2.6834	1.4698	4.1528		4.9196	1.5345	4.6364	4.6361	1.0936	1.0936	5.9696	4.8716	4.8719	2.1728	2.1726	2.1726
C5	2.4947	3.5509	1.5345	4.9196		5.2609	2.1655	2.1655	5.5142	5.5139	1.0918	1.0911	1.0911	6.3526	5.0275	5.0279
C6	3.5509	2.4947	4.9196	1.5345	5.2609		5.5142	5.5139	2.1655	2.1655	6.3526	5.0275	5.0279	1.0918	1.0911	1.0911
H7	2.0992	3.2157	1.0936	4.6364	2.1655	5.5142		1.7537	5.1934	4.8880	2.4980	3.0726	2.5187	6.5291	5.3594	5.6413
H8	2.0992	3.2152	1.0936	4.6361	2.1655	5.5139	1.7537		4.8880	5.1928	2.4980	2.5187	3.0726	6.5289	5.6407	5.3594
H9	3.2157	2.0992	4.6364	1.0936	5.5142	2.1655	5.1934	4.8880		1.7537	6.5291	5.3594	5.6413	2.4980	3.0726	2.5187
H10	3.2152	2.0992	4.6361	1.0936	5.5139	2.1655	4.8880	5.1928	1.7537		6.5289	5.6407	5.3594	2.4980	2.5187	3.0726
H11	3.4348	4.5643	2.1728	5.9696	1.0918	6.3526	2.4980	2.4980	6.5291	6.5289		1.7723	1.7723	7.4443	6.1011	6.1014
H12	2.7598	3.6293	2.1726	4.8716	1.0911	5.0275	3.0726	2.5187	5.3594	5.6407	1.7723		1.7660	6.1011	4.9070	4.5785
H13	2.7598	3.6297	2.1726	4.8719	1.0911	5.0279	2.5187	3.0726	5.6413	5.3594	1.7723	1.7660		6.1014	4.5785	4.9076
H14	4.5643	3.4348	5.9696	2.1728	6.3526	1.0918	6.5291	6.5289	2.4980	2.4980	7.4443	6.1011	6.1014		1.7723	1.7723
H15	3.6293	2.7598	4.8716	2.1726	5.0275	1.0911	5.3594	5.6407	3.0726	2.5187	6.1011	4.9070	4.5785	1.7723		1.7660
H16	3.6297	2.7598	4.8719	2.1726	5.0279	1.0911	5.6413	5.3594	2.5187	3.0726	6.1014	4.5785	4.9076	1.7723	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.909	C1	C3	C5	112.255
C1	C3	H7	109.067	C1	C3	H8	109.067
C2	C1	C3	178.909	C2	C4	C6	112.255
C2	C4	H9	109.067	C2	C4	H10	109.067
C3	C5	H11	110.519	C3	C5	H12	110.540
C3	C5	H13	110.540	C4	C6	H14	110.519
C4	C6	H15	110.540	C4	C6	H16	110.540
C5	C3	H7	109.838	C5	C3	H8	109.838
C6	C4	H9	109.838	C6	C4	H10	109.838
H7	C3	H8	106.610	H9	C4	H10	106.610
H11	C5	H12	108.560	H11	C5	H13	108.560
H12	C5	H13	108.046	H14	C6	H15	108.560
H14	C6	H16	108.560	H15	C6	H15	0.000

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

using model chemistry: CCSD(T)/cc-pVTZ

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)/cc-pVTZ

States and conformations

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