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	hartrees
Energy at 0K	-228.084227
Energy at 298.15K	-228.082386
HF Energy	-228.084227
Nuclear repulsion energy	143.009747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3412	3381	0.00
2	Σ_g	2264	2244	0.00
3	Σ_g	2043	2025	0.00
4	Σ_g	630	625	0.00
5	Σ_u	3413	3382	229.53
6	Σ_u	2174	2154	0.00
7	Σ_u	1197	1186	4.26
8	Π_g	780	772	0.00
8	Π_g	780	772	0.00
9	Π_g	628	622	0.00
9	Π_g	628	622	0.00
10	Π_g	258	255	0.00
10	Π_g	258	255	0.00
11	Π_u	635	629	101.48
11	Π_u	635	629	101.48
12	Π_u	503	499	5.27
12	Π_u	503	499	5.27
13	Π_u	104	103	4.20
13	Π_u	104	103	4.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.618
C2	0.000	0.000	-0.618
C3	0.000	0.000	1.969
C4	0.000	0.000	-1.969
C5	0.000	0.000	3.196
C6	0.000	0.000	-3.196
H7	0.000	0.000	4.267
H8	0.000	0.000	-4.267

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2354	1.3514	2.5868	2.5787	3.8141	3.6495	4.8849
C2	1.2354		2.5868	1.3514	3.8141	2.5787	4.8849	3.6495
C3	1.3514	2.5868		3.9382	1.2273	5.1655	2.2981	6.2363
C4	2.5868	1.3514	3.9382		5.1655	1.2273	6.2363	2.2981
C5	2.5787	3.8141	1.2273	5.1655		6.3928	1.0708	7.4636
C6	3.8141	2.5787	5.1655	1.2273	6.3928		7.4636	1.0708
H7	3.6495	4.8849	2.2981	6.2363	1.0708	7.4636		8.5344
H8	4.8849	3.6495	6.2363	2.2981	7.4636	1.0708	8.5344

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: PBEPBEultrafine/3-21G

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	-0.453
2	C	-0.453
3	C	0.275
4	C	0.275
5	C	-0.115
6	C	-0.115
7	H	0.293
8	H	0.293

<r²>	227.862
(<r²>)^1/2	15.095

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)