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	hartrees
Energy at 0K	-233.877793
Energy at 298.15K
HF Energy	-232.993778
Nuclear repulsion energy	206.354121

Atom	x (Å)	y (Å)	z (Å)
C1	1.227	-2.825	0.000
C2	-1.747	2.858	0.000
C3	0.941	-0.302	0.000
C4	0.000	0.829	0.000
C5	0.237	-1.664	0.000
C6	-0.792	1.743	0.000
H7	0.708	-3.783	0.000
H8	-2.771	2.488	0.000
H9	1.868	-2.791	0.881
H10	1.868	-2.791	-0.881
H11	-0.411	-1.726	-0.875
H12	-0.411	-1.726	0.875
H13	1.591	-0.231	-0.875
H14	1.591	-0.231	0.875
H15	-1.613	3.482	0.881
H16	-1.613	3.482	-0.881

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4144	2.5395	3.8550	1.5264	4.9947	1.0889	6.6501	1.0900	1.0900	2.1587	2.1587	2.7622	2.7622	6.9735	6.9735
C2	6.4144		4.1489	2.6775	4.9378	1.4681	7.0796	1.0885	6.7644	6.7644	4.8534	4.8534	4.6316	4.6316	1.0885	1.0885
C3	2.5395	4.1489		1.4716	1.5335	2.6808	3.4883	4.6445	2.7983	2.7983	2.1499	2.1499	1.0921	1.0921	4.6500	4.6500
C4	3.8550	2.6775	1.4716		2.5043	1.2093	4.6656	3.2302	4.1679	4.1679	2.7314	2.7314	2.1026	2.1026	3.2277	3.2277
C5	1.5264	4.9378	1.5335	2.5043		3.5589	2.1703	5.1274	2.1698	2.1698	1.0905	1.0905	2.1574	2.1574	5.5391	5.5391
C6	4.9947	1.4681	2.6808	1.2093	3.5589		5.7255	2.1152	5.3301	5.3301	3.5974	3.5974	3.2158	3.2158	2.1156	2.1156
H7	1.0889	7.0796	3.4883	4.6656	2.1703	5.7255		7.1715	1.7621	1.7621	2.4999	2.4999	3.7630	3.7630	7.6773	7.6773
H8	6.6501	1.0885	4.6445	3.2302	5.1274	2.1152	7.1715		7.0833	7.0833	4.9083	4.9083	5.2148	5.2148	1.7625	1.7625
H9	1.0900	6.7644	2.7983	4.1679	2.1698	5.3301	1.7621	7.0833		1.7619	3.0683	2.5163	3.1167	2.5752	7.1745	7.3877
H10	1.0900	6.7644	2.7983	4.1679	2.1698	5.3301	1.7621	7.0833	1.7619		2.5163	3.0683	2.5752	3.1167	7.3877	7.1745
H11	2.1587	4.8534	2.1499	2.7314	1.0905	3.5974	2.4999	4.9083	3.0683	2.5163		1.7497	2.4991	3.0507	5.6257	5.3446
H12	2.1587	4.8534	2.1499	2.7314	1.0905	3.5974	2.4999	4.9083	2.5163	3.0683	1.7497		3.0507	2.4991	5.3446	5.6257
H13	2.7622	4.6316	1.0921	2.1026	2.1574	3.2158	3.7630	5.2148	3.1167	2.5752	2.4991	3.0507		1.7495	5.2095	4.9046
H14	2.7622	4.6316	1.0921	2.1026	2.1574	3.2158	3.7630	5.2148	2.5752	3.1167	3.0507	2.4991	1.7495		4.9046	5.2095
H15	6.9735	1.0885	4.6500	3.2277	5.5391	2.1156	7.6773	1.7625	7.1745	7.3877	5.6257	5.3446	5.2095	4.9046		1.7625
H16	6.9735	1.0885	4.6500	3.2277	5.5391	2.1156	7.6773	1.7625	7.3877	7.1745	5.3446	5.6257	4.9046	5.2095	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.179	C1	C5	H11	110.042
C1	C5	H12	110.042	C2	C6	C4	179.701
C3	C4	C6	178.863	C3	C5	H11	108.859
C3	C5	H12	108.859	C4	C3	C5	112.869
C4	C3	H13	109.306	C4	C3	H14	109.306
C5	C1	H7	111.065	C5	C1	H9	110.957
C5	C1	H10	110.957	C5	C3	H13	109.355
C5	C3	H14	109.355	C6	C2	H8	110.776
C6	C2	H15	110.809	C6	C2	H16	110.809
H7	C1	H9	107.938	H7	C1	H10	107.938
H8	C2	H15	108.110	H8	C2	H16	108.110
H9	C1	H10	107.847	H11	C5	H12	106.696
H13	C3	H14	106.445	H15	C2	H16	108.118

All results from a given calculation for C₆H₁₀ (2-Hexyne)

using model chemistry: MP3/6-31+G**

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 (2-Hexyne)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₀ (2-Hexyne)