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	hartrees
Energy at 0K	-229.351042
Energy at 298.15K	-229.349131
HF Energy	-229.351042
Nuclear repulsion energy	142.701972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3423	3376	0.00
2	Σ_g	2239	2209	0.00
3	Σ_g	2042	2014	0.00
4	Σ_g	637	629	0.00
5	Σ_u	3424	3377	273.19
6	Σ_u	2169	2139	1.41
7	Σ_u	1216	1199	3.86
8	Π_g	724	714	0.00
8	Π_g	724	714	0.00
9	Π_g	527	520	0.00
9	Π_g	527	520	0.00
10	Π_g	286	282	0.00
10	Π_g	286	282	0.00
11	Π_u	587	579	6.40
11	Π_u	587	579	6.40
12	Π_u	537	530	97.02
12	Π_u	537	530	97.02
13	Π_u	116	114	3.30
13	Π_u	116	114	3.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.620
C2	0.000	0.000	-0.620
C3	0.000	0.000	1.974
C4	0.000	0.000	-1.974
C5	0.000	0.000	3.203
C6	0.000	0.000	-3.203
H7	0.000	0.000	4.276
H8	0.000	0.000	-4.276

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2394	1.3544	2.5938	2.5834	3.8228	3.6565	4.8958
C2	1.2394		2.5938	1.3544	3.8228	2.5834	4.8958	3.6565
C3	1.3544	2.5938		3.9482	1.2290	5.1772	2.3021	6.2502
C4	2.5938	1.3544	3.9482		5.1772	1.2290	6.2502	2.3021
C5	2.5834	3.8228	1.2290	5.1772		6.4062	1.0730	7.4793
C6	3.8228	2.5834	5.1772	1.2290	6.4062		7.4793	1.0730
H7	3.6565	4.8958	2.3021	6.2502	1.0730	7.4793		8.5523
H8	4.8958	3.6565	6.2502	2.3021	7.4793	1.0730	8.5523

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: PBEPBE/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	0.290
2	C	0.290
3	C	0.443
4	C	0.443
5	C	-0.951
6	C	-0.951
7	H	0.219
8	H	0.219

<r²>	228.411
(<r²>)^1/2	15.113

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)