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	hartrees
Energy at 0K	-233.962693
Energy at 298.15K
HF Energy	-232.996902
Nuclear repulsion energy	206.424983

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.611	-0.571
C2	0.001	-0.611	-0.571
C3	-0.001	2.085	-0.552
C4	0.001	-2.085	-0.552
C5	-0.001	2.655	0.873
C6	0.001	-2.655	0.873
H7	0.876	2.448	-1.095
H8	-0.878	2.448	-1.095
H9	-0.876	-2.448	-1.095
H10	0.878	-2.448	-1.095
H11	-0.001	3.747	0.846
H12	-0.885	2.322	1.419
H13	0.882	2.322	1.419
H14	0.001	-3.747	0.846
H15	0.885	-2.322	1.419
H16	-0.882	-2.322	1.419

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2217	1.4738	2.6955	2.5032	3.5712	2.1018	2.1018	3.2240	3.2253	3.4413	2.7697	2.7697	4.5823	3.6537	3.6526
C2	1.2217		2.6955	1.4738	3.5712	2.5032	3.2240	3.2253	2.1018	2.1018	4.5823	3.6537	3.6526	3.4413	2.7697	2.7697
C3	1.4738	2.6955		4.1691	1.5350	4.9493	1.0937	1.0937	4.6478	4.6487	2.1719	2.1731	2.1731	5.9965	4.9080	4.9072
C4	2.6955	1.4738	4.1691		4.9493	1.5350	4.6478	4.6487	1.0937	1.0937	5.9965	4.9080	4.9072	2.1719	2.1731	2.1731
C5	2.5032	3.5712	1.5350	4.9493		5.3104	2.1647	2.1647	5.5388	5.5396	1.0918	1.0908	1.0908	6.4020	5.0850	5.0842
C6	3.5712	2.5032	4.9493	1.5350	5.3104		5.5388	5.5396	2.1647	2.1647	6.4020	5.0850	5.0842	1.0918	1.0908	1.0908
H7	2.1018	3.2240	1.0937	4.6478	2.1647	5.5388		1.7544	5.1995	4.8954	2.4949	3.0720	2.5173	6.5501	5.3919	5.6714
H8	2.1018	3.2253	1.0937	4.6487	2.1647	5.5396	1.7544		4.8954	5.2011	2.4949	2.5173	3.0720	6.5507	5.6728	5.3919
H9	3.2240	2.1018	4.6478	1.0937	5.5388	2.1647	5.1995	4.8954		1.7544	6.5501	5.3919	5.6714	2.4949	3.0720	2.5173
H10	3.2253	2.1018	4.6487	1.0937	5.5396	2.1647	4.8954	5.2011	1.7544		6.5507	5.6728	5.3919	2.4949	2.5173	3.0720
H11	3.4413	4.5823	2.1719	5.9965	1.0918	6.4020	2.4949	2.4949	6.5501	6.5507		1.7716	1.7716	7.4934	6.1599	6.1592
H12	2.7697	3.6537	2.1731	4.9080	1.0908	5.0850	3.0720	2.5173	5.3919	5.6728	1.7716		1.7672	6.1599	4.9700	4.6443
H13	2.7697	3.6526	2.1731	4.9072	1.0908	5.0842	2.5173	3.0720	5.6714	5.3919	1.7716	1.7672		6.1592	4.6443	4.9683
H14	4.5823	3.4413	5.9965	2.1719	6.4020	1.0918	6.5501	6.5507	2.4949	2.4949	7.4934	6.1599	6.1592		1.7716	1.7716
H15	3.6537	2.7697	4.9080	2.1731	5.0850	1.0908	5.3919	5.6728	3.0720	2.5173	6.1599	4.9700	4.6443	1.7716		1.7672
H16	3.6526	2.7697	4.9072	2.1731	5.0842	1.0908	5.6714	5.3919	2.5173	3.0720	6.1592	4.6443	4.9683	1.7716	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.234	C1	C3	C5	112.581
C1	C3	H7	108.993	C1	C3	H8	108.993
C2	C1	C3	179.234	C2	C4	C6	112.581
C2	C4	H9	108.993	C2	C4	H10	108.993
C3	C5	H11	110.406	C3	C5	H12	110.561
C3	C5	H13	110.561	C4	C6	H14	110.406
C4	C6	H15	110.561	C4	C6	H16	110.561
C5	C3	H7	109.725	C5	C3	H8	109.725
C6	C4	H9	109.725	C6	C4	H10	109.725
H7	C3	H8	106.643	H9	C4	H10	106.643
H11	C5	H12	108.518	H11	C5	H13	108.518
H12	C5	H13	108.205	H14	C6	H15	108.518
H14	C6	H16	108.518	H15	C6	H15	0.000

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

using model chemistry: QCISD(T)=FULL/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 (3-Hexyne)

using model chemistry: QCISD(T)=FULL/6-31+G**

States and conformations

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