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	hartrees
Energy at 0K	-234.124141
Energy at 298.15K
HF Energy	-233.053283
Nuclear repulsion energy	207.017487

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.606	-0.589
C2	-0.000	-0.606	-0.589
C3	0.000	2.076	-0.551
C4	-0.000	-2.076	-0.551
C5	0.000	2.624	0.883
C6	-0.000	-2.624	0.883
H7	0.879	2.446	-1.088
H8	-0.879	2.446	-1.088
H9	-0.879	-2.446	-1.088
H10	0.879	-2.446	-1.088
H11	0.000	3.717	0.874
H12	-0.884	2.280	1.424
H13	0.884	2.280	1.424
H14	-0.000	-3.717	0.874
H15	0.884	-2.280	1.424
H16	-0.884	-2.280	1.424

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2130	1.4699	2.6827	2.4975	3.5501	2.0993	2.0993	3.2161	3.2158	3.4376	2.7629	2.7629	4.5645	3.6281	3.6284
C2	1.2130		2.6827	1.4699	3.5501	2.4975	3.2161	3.2158	2.0993	2.0993	4.5645	3.6281	3.6284	3.4376	2.7629	2.7629
C3	1.4699	2.6827		4.1519	1.5354	4.9138	1.0946	1.0946	4.6383	4.6381	2.1739	2.1735	2.1735	5.9657	4.8635	4.8637
C4	2.6827	1.4699	4.1519		4.9138	1.5354	4.6383	4.6381	1.0946	1.0946	5.9657	4.8635	4.8637	2.1739	2.1735	2.1735
C5	2.4975	3.5501	1.5354	4.9138		5.2478	2.1654	2.1654	5.5106	5.5105	1.0930	1.0920	1.0920	6.3409	5.0119	5.0121
C6	3.5501	2.4975	4.9138	1.5354	5.2478		5.5106	5.5105	2.1654	2.1654	6.3409	5.0119	5.0121	1.0930	1.0920	1.0920
H7	2.0993	3.2161	1.0946	4.6383	2.1654	5.5106		1.7582	5.1994	4.8929	2.4976	3.0733	2.5172	6.5278	5.3522	5.6353
H8	2.0993	3.2158	1.0946	4.6381	2.1654	5.5105	1.7582		4.8929	5.1991	2.4976	2.5172	3.0733	6.5277	5.6349	5.3522
H9	3.2161	2.0993	4.6383	1.0946	5.5106	2.1654	5.1994	4.8929		1.7582	6.5278	5.3522	5.6353	2.4976	3.0733	2.5172
H10	3.2158	2.0993	4.6381	1.0946	5.5105	2.1654	4.8929	5.1991	1.7582		6.5277	5.6349	5.3522	2.4976	2.5172	3.0733
H11	3.4376	4.5645	2.1739	5.9657	1.0930	6.3409	2.4976	2.4976	6.5278	6.5277		1.7745	1.7745	7.4339	6.0863	6.0864
H12	2.7629	3.6281	2.1735	4.8635	1.0920	5.0119	3.0733	2.5172	5.3522	5.6349	1.7745		1.7682	6.0863	4.8901	4.5595
H13	2.7629	3.6284	2.1735	4.8637	1.0920	5.0121	2.5172	3.0733	5.6353	5.3522	1.7745	1.7682		6.0864	4.5595	4.8905
H14	4.5645	3.4376	5.9657	2.1739	6.3409	1.0930	6.5278	6.5277	2.4976	2.4976	7.4339	6.0863	6.0864		1.7745	1.7745
H15	3.6281	2.7629	4.8635	2.1735	5.0119	1.0920	5.3522	5.6349	3.0733	2.5172	6.0863	4.8901	4.5595	1.7745		1.7682
H16	3.6284	2.7629	4.8637	2.1735	5.0121	1.0920	5.6353	5.3522	2.5172	3.0733	6.0864	4.5595	4.8905	1.7745	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.521	C1	C3	C5	112.389
C1	C3	H7	109.012	C1	C3	H8	109.012
C2	C1	C3	178.521	C2	C4	C6	112.389
C2	C4	H9	109.012	C2	C4	H10	109.012
C3	C5	H11	110.463	C3	C5	H12	110.493
C3	C5	H13	110.493	C4	C6	H14	110.463
C4	C6	H15	110.493	C4	C6	H16	110.493
C5	C3	H7	109.703	C5	C3	H8	109.703
C6	C4	H9	109.703	C6	C4	H10	109.703
H7	C3	H8	106.864	H9	C4	H10	106.864
H11	C5	H12	108.604	H11	C5	H13	108.604
H12	C5	H13	108.114	H14	C6	H15	108.604
H14	C6	H16	108.604	H15	C6	H15	0.000

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

using model chemistry: CCSD(T)=FULL/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: CCSD(T)=FULL/TZVP

States and conformations

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