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	hartrees
Energy at 0K	-229.207566
Energy at 298.15K	-229.205362
HF Energy	-228.250756
Nuclear repulsion energy	142.921722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	3457	3370
2	Σ_g	2275	2217
3	Σ_g	2057	2005
4	Σ_g	614	598
5	Σ_u	3454	3367
6	Σ_u	2165	2110
7	Σ_u	1161	1132
8	Π_g	618	603
8	Π_g	617	601
9	Π_g	500	487
9	Π_g	500	487
10	Π_g	257	250
10	Π_g	256	250
11	Π_u	625	609
11	Π_u	624	609
12	Π_u	467	455
12	Π_u	467	455
13	Π_u	108	105
13	Π_u	108	105

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.611
C2	0.000	0.000	-0.611
C3	0.000	0.000	1.983
C4	0.000	0.000	-1.983
C5	0.000	0.000	3.200
C6	0.000	0.000	-3.200
H7	0.000	0.000	4.264
H8	0.000	0.000	-4.264

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2218	1.3725	2.5943	2.5891	3.8108	3.6531	4.8749
C2	1.2218		2.5943	1.3725	3.8108	2.5891	4.8749	3.6531
C3	1.3725	2.5943		3.9668	1.2165	5.1834	2.2806	6.2474
C4	2.5943	1.3725	3.9668		5.1834	1.2165	6.2474	2.2806
C5	2.5891	3.8108	1.2165	5.1834		6.3999	1.0640	7.4639
C6	3.8108	2.5891	5.1834	1.2165	6.3999		7.4639	1.0640
H7	3.6531	4.8749	2.2806	6.2474	1.0640	7.4639		8.5280
H8	4.8749	3.6531	6.2474	2.2806	7.4639	1.0640	8.5280

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	180.000	C4	C6	H8	180.000

All results from a given calculation for C₆H₂ (hexatriyne)

using model chemistry: CCSD(T)/cc-pVTZ

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 C6H2 (hexatriyne)

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)