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	hartrees
Energy at 0K	-233.876220
Energy at 298.15K
HF Energy	-232.993685
Nuclear repulsion energy	205.479726

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	0.610	-0.559
C2	0.005	-0.610	-0.559
C3	-0.005	2.089	-0.554
C4	0.005	-2.089	-0.554
C5	-0.005	2.677	0.869
C6	0.005	-2.677	0.869
H7	0.880	2.450	-1.108
H8	-0.890	2.450	-1.108
H9	-0.880	-2.450	-1.108
H10	0.890	-2.450	-1.108
H11	-0.005	3.780	0.831
H12	-0.897	2.346	1.426
H13	0.887	2.346	1.426
H14	0.005	-3.780	0.831
H15	0.897	-2.346	1.426
H16	-0.887	-2.346	1.426

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2191	1.4796	2.6987	2.5126	3.5835	2.1146	2.1146	3.2293	3.2344	3.4615	2.7839	2.7839	4.6041	3.6726	3.6680
C2	1.2191		2.6987	1.4796	3.5835	2.5126	3.2293	3.2344	2.1146	2.1146	4.6041	3.6726	3.6680	3.4615	2.7839	2.7839
C3	1.4796	2.6987		4.1782	1.5397	4.9744	1.1044	1.1044	4.6557	4.6593	2.1859	2.1868	2.1868	6.0301	4.9403	4.9369
C4	2.6987	1.4796	4.1782		4.9744	1.5397	4.6557	4.6593	1.1044	1.1044	6.0301	4.9403	4.9369	2.1859	2.1868	2.1868
C5	2.5126	3.5835	1.5397	4.9744		5.3547	2.1775	2.1775	5.5644	5.5674	1.1029	1.1026	1.1026	6.4571	5.1343	5.1310
C6	3.5835	2.5126	4.9744	1.5397	5.3547		5.5644	5.5674	2.1775	2.1775	6.4571	5.1343	5.1310	1.1029	1.1026	1.1026
H7	2.1146	3.2293	1.1044	4.6557	2.1775	5.5644		1.7697	5.2064	4.8998	2.5124	3.0964	2.5357	6.5829	5.4243	5.7050
H8	2.1146	3.2344	1.1044	4.6593	2.1775	5.5674	1.7697		4.8998	5.2128	2.5124	2.5357	3.0964	6.5854	5.7109	5.4243
H9	3.2293	2.1146	4.6557	1.1044	5.5644	2.1775	5.2064	4.8998		1.7697	6.5829	5.4243	5.7050	2.5124	3.0964	2.5357
H10	3.2344	2.1146	4.6593	1.1044	5.5674	2.1775	4.8998	5.2128	1.7697		6.5854	5.7109	5.4243	2.5124	2.5357	3.0964
H11	3.4615	4.6041	2.1859	6.0301	1.1029	6.4571	2.5124	2.5124	6.5829	6.5854		1.7898	1.7898	7.5593	6.2204	6.2177
H12	2.7839	3.6726	2.1868	4.9403	1.1026	5.1343	3.0964	2.5357	5.4243	5.7109	1.7898		1.7843	6.2204	5.0238	4.6927
H13	2.7839	3.6680	2.1868	4.9369	1.1026	5.1310	2.5357	3.0964	5.7050	5.4243	1.7898	1.7843		6.2177	4.6927	5.0171
H14	4.6041	3.4615	6.0301	2.1859	6.4571	1.1029	6.5829	6.5854	2.5124	2.5124	7.5593	6.2204	6.2177		1.7898	1.7898
H15	3.6726	2.7839	4.9403	2.1868	5.1343	1.1026	5.4243	5.7109	3.0964	2.5357	6.2204	5.0238	4.6927	1.7898		1.7843
H16	3.6680	2.7839	4.9369	2.1868	5.1310	1.1026	5.7050	5.4243	2.5357	3.0964	6.2177	4.6927	5.0171	1.7898	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.527	C1	C3	C5	112.633
C1	C3	H7	108.977	C1	C3	H8	108.977
C2	C1	C3	179.527	C2	C4	C6	112.633
C2	C4	H9	108.977	C2	C4	H10	108.977
C3	C5	H11	110.529	C3	C5	H12	110.618
C3	C5	H13	110.618	C4	C6	H14	110.529
C4	C6	H15	110.618	C4	C6	H16	110.618
C5	C3	H7	109.784	C5	C3	H8	109.784
C6	C4	H9	109.784	C6	C4	H10	109.784
H7	C3	H8	106.494	H9	C4	H10	106.494
H11	C5	H12	108.487	H11	C5	H13	108.487
H12	C5	H13	108.022	H14	C6	H15	108.487
H14	C6	H16	108.487	H15	C6	H15	0.000

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

using model chemistry: MP3/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: MP3/cc-pVDZ

States and conformations

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