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	hartrees
Energy at 0K	-229.593619
Energy at 298.15K	-229.592109
HF Energy	-229.593619
Nuclear repulsion energy	143.164087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3506	3373	0.00
2	Σ_g	2339	2250	0.00
3	Σ_g	2106	2026	0.00
4	Σ_g	640	615	0.00
5	Σ_u	3507	3373	235.54
6	Σ_u	2234	2149	0.30
7	Σ_u	1215	1168	3.87
8	Π_g	903	869	0.00
8	Π_g	903	869	0.00
9	Π_g	662	637	0.00
9	Π_g	662	637	0.00
10	Π_g	271	261	0.00
10	Π_g	271	261	0.00
11	Π_u	718	690	105.39
11	Π_u	718	690	105.39
12	Π_u	571	549	33.02
12	Π_u	571	549	33.02
13	Π_u	109	105	3.88
13	Π_u	109	105	3.88

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	1.974
C4	0.000	0.000	-1.974
C5	0.000	0.000	3.194
C6	0.000	0.000	-3.194
H7	0.000	0.000	4.258
H8	0.000	0.000	-4.258

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2273	1.3600	2.5874	2.5802	3.8076	3.6448	4.8722
C2	1.2273		2.5874	1.3600	3.8076	2.5802	4.8722	3.6448
C3	1.3600	2.5874		3.9474	1.2202	5.1676	2.2848	6.2322
C4	2.5874	1.3600	3.9474		5.1676	1.2202	6.2322	2.2848
C5	2.5802	3.8076	1.2202	5.1676		6.3878	1.0646	7.4524
C6	3.8076	2.5802	5.1676	1.2202	6.3878		7.4524	1.0646
H7	3.6448	4.8722	2.2848	6.2322	1.0646	7.4524		8.5170
H8	4.8722	3.6448	6.2322	2.2848	7.4524	1.0646	8.5170

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: B3LYP/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	-0.619
2	C	-0.619
3	C	0.707
4	C	0.707
5	C	-0.400
6	C	-0.400
7	H	0.311
8	H	0.311

<r²>	227.592
(<r²>)^1/2	15.086

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)