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	hartrees
Energy at 0K	-231.418178
Energy at 298.15K
HF Energy	-230.599836
Nuclear repulsion energy	169.588557

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.694
C2	0.000	0.000	-0.694
C3	0.000	0.000	1.906
C4	0.000	0.000	-1.906
C5	0.000	0.000	3.372
C6	0.000	0.000	-3.372
H7	0.000	1.019	3.755
H8	-0.882	-0.509	3.755
H9	0.882	-0.509	3.755
H10	0.000	1.019	-3.755
H11	0.882	-0.509	-3.755
H12	-0.882	-0.509	-3.755

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3885	1.2116	2.6001	2.6777	4.0662	3.2257	3.2257	3.2257	4.5642	4.5642	4.5642
C2	1.3885		2.6001	1.2116	4.0662	2.6777	4.5642	4.5642	4.5642	3.2257	3.2257	3.2257
C3	1.2116	2.6001		3.8117	1.4661	5.2778	2.1110	2.1110	2.1110	5.7516	5.7516	5.7516
C4	2.6001	1.2116	3.8117		5.2778	1.4661	5.7516	5.7516	5.7516	2.1110	2.1110	2.1110
C5	2.6777	4.0662	1.4661	5.2778		6.7439	1.0883	1.0883	1.0883	7.1992	7.1992	7.1992
C6	4.0662	2.6777	5.2778	1.4661	6.7439		7.1992	7.1992	7.1992	1.0883	1.0883	1.0883
H7	3.2257	4.5642	2.1110	5.7516	1.0883	7.1992		1.7645	1.7645	7.5097	7.7142	7.7142
H8	3.2257	4.5642	2.1110	5.7516	1.0883	7.1992	1.7645		1.7645	7.7142	7.7142	7.5097
H9	3.2257	4.5642	2.1110	5.7516	1.0883	7.1992	1.7645	1.7645		7.7142	7.5097	7.7142
H10	4.5642	3.2257	5.7516	2.1110	7.1992	1.0883	7.5097	7.7142	7.7142		1.7645	1.7645
H11	4.5642	3.2257	5.7516	2.1110	7.1992	1.0883	7.7142	7.7142	7.5097	1.7645		1.7645
H12	4.5642	3.2257	5.7516	2.1110	7.1992	1.0883	7.7142	7.5097	7.7142	1.7645	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	180.000
C2	C1	C3	180.000	C2	C4	C6	180.000
C3	C5	H7	110.598	C3	C5	H8	110.598
C3	C5	H9	110.598	C4	C6	H10	110.598
C4	C6	H11	110.598	C4	C6	H12	110.598
H7	C5	H8	108.321	H7	C5	H9	108.321
H8	C5	H9	108.321	H10	C6	H11	108.321
H10	C6	H12	108.321	H11	C6	H12	108.321

All results from a given calculation for C₆H₆ (2,4-Hexadiyne)

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 C6H6 (2,4-Hexadiyne)

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

States and conformations

All results from a given calculation for C₆H₆ (2,4-Hexadiyne)