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	hartrees
Energy at 0K	-229.452997
Energy at 298.15K	-229.451084
HF Energy	-229.452997
Nuclear repulsion energy	144.307282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3479	3344	0.00
2	Σ_g	2326	2235	0.00
3	Σ_g	2123	2041	0.00
4	Σ_g	641	616	0.00
5	Σ_u	3479	3344	269.20
6	Σ_u	2239	2152	3.56
7	Σ_u	1217	1169	3.38
8	Π_g	664	638	0.00
8	Π_g	664	638	0.00
9	Π_g	555	534	0.00
9	Π_g	555	534	0.00
10	Π_g	276	265	0.00
10	Π_g	276	265	0.00
11	Π_u	667	641	89.26
11	Π_u	667	641	89.26
12	Π_u	489	470	2.79
12	Π_u	489	470	2.79
13	Π_u	112	108	4.34
13	Π_u	112	108	4.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.607
C2	0.000	0.000	-0.607
C3	0.000	0.000	1.961
C4	0.000	0.000	-1.961
C5	0.000	0.000	3.167
C6	0.000	0.000	-3.167
H7	0.000	0.000	4.231
H8	0.000	0.000	-4.231

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2143	1.3537	2.5679	2.5601	3.7744	3.6234	4.8377
C2	1.2143		2.5679	1.3537	3.7744	2.5601	4.8377	3.6234
C3	1.3537	2.5679		3.9216	1.2064	5.1280	2.2697	6.1913
C4	2.5679	1.3537	3.9216		5.1280	1.2064	6.1913	2.2697
C5	2.5601	3.7744	1.2064	5.1280		6.3345	1.0633	7.3978
C6	3.7744	2.5601	5.1280	1.2064	6.3345		7.3978	1.0633
H7	3.6234	4.8377	2.2697	6.1913	1.0633	7.3978		8.4610
H8	4.8377	3.6234	6.1913	2.2697	7.3978	1.0633	8.4610

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: HSEh1PBE/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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Number	Element	Mulliken
1	C	0.182
2	C	0.182
3	C	0.192
4	C	0.192
5	C	-0.517
6	C	-0.517
7	H	0.144
8	H	0.144

<r²>	224.676
(<r²>)^1/2	14.989

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)