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	hartrees
Energy at 0K	-228.939733
Energy at 298.15K
HF Energy	-228.172988
Nuclear repulsion energy	142.483908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3488	3322	0.00
2	Σ_g	2372	2258	0.00
3	Σ_g	2123	2022	0.00
4	Σ_g	622	592	0.00
5	Σ_u	3488	3322	167.90
6	Σ_u	2233	2126	0.76
7	Σ_u	1175	1119	1.11
8	Π_g	558	531	0.00
8	Π_g	558	531	0.00
9	Π_g	277	263	0.00
9	Π_g	277	263	0.00
10	Π_g	606i	577i	0.00
10	Π_g	606i	577i	0.00
11	Π_u	568	540	48.57
11	Π_u	568	540	48.57
12	Π_u	336	320	55.24
12	Π_u	336	320	55.24
13	Π_u	116	111	2.15
13	Π_u	116	111	2.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.610
C2	0.000	0.000	-0.610
C3	0.000	0.000	1.993
C4	0.000	0.000	-1.993
C5	0.000	0.000	3.210
C6	0.000	0.000	-3.210
H7	0.000	0.000	4.279
H8	0.000	0.000	-4.279

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2205	1.3832	2.6037	2.5994	3.8199	3.6689	4.8894
C2	1.2205		2.6037	1.3832	3.8199	2.5994	4.8894	3.6689
C3	1.3832	2.6037		3.9868	1.2162	5.2031	2.2857	6.2725
C4	2.6037	1.3832	3.9868		5.2031	1.2162	6.2725	2.2857
C5	2.5994	3.8199	1.2162	5.2031		6.4193	1.0695	7.4887
C6	3.8199	2.5994	5.2031	1.2162	6.4193		7.4887	1.0695
H7	3.6689	4.8894	2.2857	6.2725	1.0695	7.4887		8.5582
H8	4.8894	3.6689	6.2725	2.2857	7.4887	1.0695	8.5582

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: QCISD/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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All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)