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	hartrees
Energy at 0K	-229.656588
Energy at 298.15K	-229.654778
HF Energy	-229.656588
Nuclear repulsion energy	142.936961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3476	3371	0.00
2	Σ_g	2311	2242	0.00
3	Σ_g	2111	2048	0.00
4	Σ_g	640	621	0.00
5	Σ_u	3476	3371	285.00
6	Σ_u	2227	2160	1.35
7	Σ_u	1216	1179	3.37
8	Π_g	644	625	0.00
8	Π_g	644	625	0.00
9	Π_g	619	601	0.00
9	Π_g	619	601	0.00
10	Π_g	285	276	0.00
10	Π_g	285	276	0.00
11	Π_u	649	630	84.72
11	Π_u	649	630	84.72
12	Π_u	513	498	1.68
12	Π_u	513	498	1.68
13	Π_u	116	112	3.63
13	Π_u	116	112	3.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.614
C2	0.000	0.000	-0.614
C3	0.000	0.000	1.977
C4	0.000	0.000	-1.977
C5	0.000	0.000	3.198
C6	0.000	0.000	-3.198
H7	0.000	0.000	4.270
H8	0.000	0.000	-4.270

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2282	1.3633	2.5916	2.5837	3.8119	3.6562	4.8844
C2	1.2282		2.5916	1.3633	3.8119	2.5837	4.8844	3.6562
C3	1.3633	2.5916		3.9549	1.2203	5.1752	2.2928	6.2477
C4	2.5916	1.3633	3.9549		5.1752	1.2203	6.2477	2.2928
C5	2.5837	3.8119	1.2203	5.1752		6.3955	1.0725	7.4680
C6	3.8119	2.5837	5.1752	1.2203	6.3955		7.4680	1.0725
H7	3.6562	4.8844	2.2928	6.2477	1.0725	7.4680		8.5405
H8	4.8844	3.6562	6.2477	2.2928	7.4680	1.0725	8.5405

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: B3LYPultrafine/cc-pVDZ

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	0.213
2	C	0.213
3	C	0.464
4	C	0.464
5	C	-0.662
6	C	-0.662
7	H	-0.015
8	H	-0.015

<r²>	228.440
(<r²>)^1/2	15.114

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)