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	hartrees
Energy at 0K	-234.017610
Energy at 298.15K
HF Energy	-233.052387
Nuclear repulsion energy	206.878441

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	0.610	-0.594
C2	0.003	-0.610	-0.594
C3	-0.003	2.078	-0.551
C4	0.003	-2.078	-0.551
C5	-0.003	2.621	0.886
C6	0.003	-2.621	0.886
H7	0.876	2.451	-1.087
H8	-0.883	2.451	-1.087
H9	-0.876	-2.451	-1.087
H10	0.883	-2.451	-1.087
H11	-0.003	3.715	0.881
H12	-0.888	2.275	1.425
H13	0.881	2.275	1.425
H14	0.003	-3.715	0.881
H15	0.888	-2.275	1.425
H16	-0.881	-2.275	1.425

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2190	1.4689	2.6877	2.4969	3.5532	2.0998	2.0998	3.2209	3.2246	3.4375	2.7622	2.7622	4.5687	3.6314	3.6281
C2	1.2190		2.6877	1.4689	3.5532	2.4969	3.2209	3.2246	2.0998	2.0998	4.5687	3.6314	3.6281	3.4375	2.7622	2.7622
C3	1.4689	2.6877		4.1557	1.5361	4.9137	1.0954	1.0954	4.6436	4.6461	2.1749	2.1741	2.1741	5.9669	4.8624	4.8600
C4	2.6877	1.4689	4.1557		4.9137	1.5361	4.6436	4.6461	1.0954	1.0954	5.9669	4.8624	4.8600	2.1749	2.1741	2.1741
C5	2.4969	3.5532	1.5361	4.9137		5.2421	2.1661	2.1661	5.5119	5.5141	1.0936	1.0925	1.0925	6.3357	5.0052	5.0028
C6	3.5532	2.4969	4.9137	1.5361	5.2421		5.5119	5.5141	2.1661	2.1661	6.3357	5.0052	5.0028	1.0936	1.0925	1.0925
H7	2.0998	3.2209	1.0954	4.6436	2.1661	5.5119		1.7592	5.2066	4.9028	2.4981	3.0743	2.5177	6.5309	5.3518	5.6330
H8	2.0998	3.2246	1.0954	4.6461	2.1661	5.5141	1.7592		4.9028	5.2112	2.4981	2.5177	3.0743	6.5327	5.6372	5.3518
H9	3.2209	2.0998	4.6436	1.0954	5.5119	2.1661	5.2066	4.9028		1.7592	6.5309	5.3518	5.6330	2.4981	3.0743	2.5177
H10	3.2246	2.0998	4.6461	1.0954	5.5141	2.1661	4.9028	5.2112	1.7592		6.5327	5.6372	5.3518	2.4981	2.5177	3.0743
H11	3.4375	4.5687	2.1749	5.9669	1.0936	6.3357	2.4981	2.4981	6.5309	6.5327		1.7755	1.7755	7.4292	6.0795	6.0775
H12	2.7622	3.6314	2.1741	4.8624	1.0925	5.0052	3.0743	2.5177	5.3518	5.6372	1.7755		1.7692	6.0795	4.8834	4.5490
H13	2.7622	3.6281	2.1741	4.8600	1.0925	5.0028	2.5177	3.0743	5.6330	5.3518	1.7755	1.7692		6.0775	4.5490	4.8785
H14	4.5687	3.4375	5.9669	2.1749	6.3357	1.0936	6.5309	6.5327	2.4981	2.4981	7.4292	6.0795	6.0775		1.7755	1.7755
H15	3.6314	2.7622	4.8624	2.1741	5.0052	1.0925	5.3518	5.6372	3.0743	2.5177	6.0795	4.8834	4.5490	1.7755		1.7692
H16	3.6281	2.7622	4.8600	2.1741	5.0028	1.0925	5.6330	5.3518	2.5177	3.0743	6.0775	4.5490	4.8785	1.7755	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.314	C1	C3	C5	112.364
C1	C3	H7	109.073	C1	C3	H8	109.073
C2	C1	C3	178.314	C2	C4	C6	112.364
C2	C4	H9	109.073	C2	C4	H10	109.073
C3	C5	H11	110.464	C3	C5	H12	110.465
C3	C5	H13	110.465	C4	C6	H14	110.464
C4	C6	H15	110.465	C4	C6	H16	110.465
C5	C3	H7	109.665	C5	C3	H8	109.665
C6	C4	H9	109.665	C6	C4	H10	109.665
H7	C3	H8	106.843	H9	C4	H10	106.843
H11	C5	H12	108.620	H11	C5	H13	108.620
H12	C5	H13	108.138	H14	C6	H15	108.620
H14	C6	H16	108.620	H15	C6	H15	0.000

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

using model chemistry: MP4/TZVP

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: MP4/TZVP

States and conformations

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