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	hartrees
Energy at 0K	-229.278275
Energy at 298.15K
HF Energy	-229.086880
Nuclear repulsion energy	142.470131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3505	3505	0.00
2	Σ_g	2293	2293	0.00
3	Σ_g	2056	2056	0.00
4	Σ_g	627	627	0.00
5	Σ_u	3505	3505	201.83
6	Σ_u	2182	2182	0.06
7	Σ_u	1189	1189	2.63
8	Π_g	606	606	0.00
8	Π_g	606	606	0.00
9	Π_g	244	244	0.00
9	Π_g	244	244	0.00
10	Π_g	931i	931i	0.00
10	Π_g	931i	931i	0.00
11	Π_u	599	599	128.81
11	Π_u	599	599	128.81
12	Π_u	317	317	7.57
12	Π_u	317	317	7.57
13	Π_u	100	100	3.92
13	Π_u	100	100	3.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.616
C2	0.000	0.000	-0.616
C3	0.000	0.000	1.984
C4	0.000	0.000	-1.984
C5	0.000	0.000	3.210
C6	0.000	0.000	-3.210
H7	0.000	0.000	4.276
H8	0.000	0.000	-4.276

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2325	1.3675	2.6000	2.5942	3.8267	3.6593	4.8918
C2	1.2325		2.6000	1.3675	3.8267	2.5942	4.8918	3.6593
C3	1.3675	2.6000		3.9675	1.2267	5.1942	2.2918	6.2593
C4	2.6000	1.3675	3.9675		5.1942	1.2267	6.2593	2.2918
C5	2.5942	3.8267	1.2267	5.1942		6.4209	1.0651	7.4860
C6	3.8267	2.5942	5.1942	1.2267	6.4209		7.4860	1.0651
H7	3.6593	4.8918	2.2918	6.2593	1.0651	7.4860		8.5511
H8	4.8918	3.6593	6.2593	2.2918	7.4860	1.0651	8.5511

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: B2PLYP/6-31G

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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Number	Element	Mulliken
1	C	-0.781
2	C	-0.781
3	C	0.694
4	C	0.694
5	C	-0.249
6	C	-0.249
7	H	0.336
8	H	0.336

<r²>	229.892
(<r²>)^1/2	15.162

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)