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	hartrees
Energy at 0K	-234.062951
Energy at 298.15K
HF Energy	-233.007483
Nuclear repulsion energy	207.958990

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.602	-0.579
C2	-0.000	-0.602	-0.579
C3	0.000	2.064	-0.552
C4	-0.000	-2.064	-0.552
C5	-0.001	2.612	0.876
C6	0.001	-2.612	0.876
H7	0.875	2.434	-1.090
H8	-0.875	2.434	-1.091
H9	-0.875	-2.434	-1.090
H10	0.875	-2.434	-1.091
H11	-0.001	3.703	0.869
H12	-0.882	2.272	1.419
H13	0.880	2.272	1.419
H14	0.001	-3.703	0.869
H15	0.882	-2.272	1.419
H16	-0.880	-2.272	1.419

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2035	1.4623	2.6657	2.4823	3.5284	2.0942	2.0941	3.2008	3.2008	3.4227	2.7495	2.7496	4.5417	3.6095	3.6097
C2	1.2035		2.6657	1.4623	3.5284	2.4823	3.2008	3.2008	2.0942	2.0941	4.5417	3.6095	3.6097	3.4227	2.7495	2.7496
C3	1.4623	2.6657		4.1276	1.5300	4.8895	1.0922	1.0922	4.6141	4.6140	2.1693	2.1689	2.1689	5.9392	4.8437	4.8439
C4	2.6657	1.4623	4.1276		4.8895	1.5300	4.6141	4.6140	1.0922	1.0922	5.9392	4.8437	4.8439	2.1693	2.1689	2.1689
C5	2.4823	3.5284	1.5300	4.8895		5.2249	2.1599	2.1599	5.4865	5.4869	1.0904	1.0895	1.0895	6.3153	4.9934	4.9930
C6	3.5284	2.4823	4.8895	1.5300	5.2249		5.4865	5.4869	2.1599	2.1599	6.3153	4.9934	4.9930	1.0904	1.0895	1.0895
H7	2.0942	3.2008	1.0922	4.6141	2.1599	5.4865		1.7500	5.1740	4.8688	2.4928	3.0671	2.5143	6.5014	5.3332	5.6154
H8	2.0941	3.2008	1.0922	4.6140	2.1599	5.4869	1.7500		4.8688	5.1735	2.4928	2.5144	3.0671	6.5018	5.6156	5.3342
H9	3.2008	2.0942	4.6141	1.0922	5.4865	2.1599	5.1740	4.8688		1.7500	6.5014	5.3332	5.6154	2.4928	3.0671	2.5143
H10	3.2008	2.0941	4.6140	1.0922	5.4869	2.1599	4.8688	5.1735	1.7500		6.5018	5.6156	5.3342	2.4928	2.5144	3.0671
H11	3.4227	4.5417	2.1693	5.9392	1.0904	6.3153	2.4928	2.4928	6.5014	6.5018		1.7679	1.7679	7.4057	6.0649	6.0646
H12	2.7495	3.6095	2.1689	4.8437	1.0895	4.9934	3.0671	2.5144	5.3332	5.6156	1.7679		1.7629	6.0649	4.8751	4.5446
H13	2.7496	3.6097	2.1689	4.8439	1.0895	4.9930	2.5143	3.0671	5.6154	5.3342	1.7679	1.7629		6.0646	4.5446	4.8740
H14	4.5417	3.4227	5.9392	2.1693	6.3153	1.0904	6.5014	6.5018	2.4928	2.4928	7.4057	6.0649	6.0646		1.7679	1.7679
H15	3.6095	2.7495	4.8437	2.1689	4.9934	1.0895	5.3332	5.6156	3.0671	2.5144	6.0649	4.8751	4.5446	1.7679		1.7629
H16	3.6097	2.7496	4.8439	2.1689	4.9930	1.0895	5.6154	5.3342	2.5143	3.0671	6.0646	4.5446	4.8740	1.7679	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.930	C1	C3	C5	112.083
C1	C3	H7	109.271	C1	C3	H8	109.271
C2	C1	C3	178.930	C2	C4	C6	112.083
C2	C4	H9	109.271	C2	C4	H10	109.271
C3	C5	H11	110.634	C3	C5	H12	110.663
C3	C5	H13	110.663	C4	C6	H14	110.634
C4	C6	H15	110.663	C4	C6	H16	110.663
C5	C3	H7	109.785	C5	C3	H8	109.786
C6	C4	H9	109.785	C6	C4	H10	109.786
H7	C3	H8	106.484	H9	C4	H10	106.484
H11	C5	H12	108.392	H11	C5	H13	108.391
H12	C5	H13	108.008	H14	C6	H15	108.392
H14	C6	H16	108.391	H15	C6	H15	0.000

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)

States and conformations

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