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	hartrees
Energy at 0K	-229.028642
Energy at 298.15K	-229.025683
HF Energy	-228.248616
Nuclear repulsion energy	143.419994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3511	3328	0.00
2	Σ_g	2385	2261	0.00
3	Σ_g	2140	2028	0.00
4	Σ_g	621	589	0.00
5	Σ_u	3511	3328	184.50
6	Σ_u	2249	2132	0.66
7	Σ_u	1175	1114	1.18
8	Π_g	631	598	0.00
8	Π_g	631	598	0.00
9	Π_g	274	260	0.00
9	Π_g	274	260	0.00
10	Π_g	212	201	0.00
10	Π_g	212	201	0.00
11	Π_u	629	596	92.39
11	Π_u	629	596	92.39
12	Π_u	379	359	0.17
12	Π_u	379	359	0.17
13	Π_u	99	94	3.60
13	Π_u	99	94	3.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.605
C2	0.000	0.000	-0.605
C3	0.000	0.000	1.982
C4	0.000	0.000	-1.982
C5	0.000	0.000	3.189
C6	0.000	0.000	-3.189
H7	0.000	0.000	4.251
H8	0.000	0.000	-4.251

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2104	1.3768	2.5872	2.5836	3.7940	3.6461	4.8565
C2	1.2104		2.5872	1.3768	3.7940	2.5836	4.8565	3.6461
C3	1.3768	2.5872		3.9641	1.2068	5.1708	2.2692	6.2333
C4	2.5872	1.3768	3.9641		5.1708	1.2068	6.2333	2.2692
C5	2.5836	3.7940	1.2068	5.1708		6.3776	1.0625	7.4401
C6	3.7940	2.5836	5.1708	1.2068	6.3776		7.4401	1.0625
H7	3.6461	4.8565	2.2692	6.2333	1.0625	7.4401		8.5025
H8	4.8565	3.6461	6.2333	2.2692	7.4401	1.0625	8.5025

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: CCD/TZVP

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: CCD/TZVP

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)