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	hartrees
Energy at 0K	-228.224144
Energy at 298.15K	-228.222721
HF Energy	-228.224144
Nuclear repulsion energy	144.692323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3634	3287	0.00
2	Σ_g	2566	2320	0.00
3	Σ_g	2302	2082	0.00
4	Σ_g	647	585	0.00
5	Σ_u	3634	3287	181.84
6	Σ_u	2408	2178	0.00
7	Σ_u	1218	1102	1.77
8	Π_g	777	703	0.00
8	Π_g	777	703	0.00
9	Π_g	684	619	0.00
9	Π_g	684	619	0.00
10	Π_g	302	273	0.00
10	Π_g	302	273	0.00
11	Π_u	780	706	89.09
11	Π_u	780	706	89.09
12	Π_u	539	488	6.17
12	Π_u	539	488	6.17
13	Π_u	123	111	5.11
13	Π_u	123	111	5.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.594
C2	0.000	0.000	-0.594
C3	0.000	0.000	1.976
C4	0.000	0.000	-1.976
C5	0.000	0.000	3.161
C6	0.000	0.000	-3.161
H7	0.000	0.000	4.216
H8	0.000	0.000	-4.216

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.1880	1.3816	2.5696	2.5671	3.7551	3.6224	4.8104
C2	1.1880		2.5696	1.3816	3.7551	2.5671	4.8104	3.6224
C3	1.3816	2.5696		3.9512	1.1855	5.1367	2.2408	6.1920
C4	2.5696	1.3816	3.9512		5.1367	1.1855	6.1920	2.2408
C5	2.5671	3.7551	1.1855	5.1367		6.3223	1.0552	7.3775
C6	3.7551	2.5671	5.1367	1.1855	6.3223		7.3775	1.0552
H7	3.6224	4.8104	2.2408	6.1920	1.0552	7.3775		8.4327
H8	4.8104	3.6224	6.1920	2.2408	7.3775	1.0552	8.4327

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: HF/6-311G*

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	0.069
2	C	0.069
3	C	-0.495
4	C	-0.495
5	C	0.094
6	C	0.094
7	H	0.333
8	H	0.333

<r²>	224.546
(<r²>)^1/2	14.985

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)