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	hartrees
Energy at 0K	-229.349137
Energy at 298.15K	-229.347523
HF Energy	-229.349137
Nuclear repulsion energy	143.567260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3511	3347	0.00
2	Σ_g	2351	2241	0.00
3	Σ_g	2141	2041	0.00
4	Σ_g	647	617	0.00
5	Σ_u	3512	3347	243.82
6	Σ_u	2259	2153	0.12
7	Σ_u	1228	1171	3.29
8	Π_g	762	727	0.00
8	Π_g	762	727	0.00
9	Π_g	614	585	0.00
9	Π_g	614	585	0.00
10	Π_g	292	278	0.00
10	Π_g	292	278	0.00
11	Π_u	645	615	72.77
11	Π_u	645	615	72.77
12	Π_u	582	555	36.35
12	Π_u	582	555	36.35
13	Π_u	119	113	3.69
13	Π_u	119	113	3.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.611
C2	0.000	0.000	-0.611
C3	0.000	0.000	1.970
C4	0.000	0.000	-1.970
C5	0.000	0.000	3.184
C6	0.000	0.000	-3.184
H7	0.000	0.000	4.251
H8	0.000	0.000	-4.251

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2217	1.3593	2.5810	2.5729	3.7946	3.6404	4.8621
C2	1.2217		2.5810	1.3593	3.7946	2.5729	4.8621	3.6404
C3	1.3593	2.5810		3.9403	1.2136	5.1539	2.2812	6.2214
C4	2.5810	1.3593	3.9403		5.1539	1.2136	6.2214	2.2812
C5	2.5729	3.7946	1.2136	5.1539		6.3675	1.0675	7.4351
C6	3.7946	2.5729	5.1539	1.2136	6.3675		7.4351	1.0675
H7	3.6404	4.8621	2.2812	6.2214	1.0675	7.4351		8.5026
H8	4.8621	3.6404	6.2214	2.2812	7.4351	1.0675	8.5026

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: PBE1PBE/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	0.173
2	C	0.173
3	C	0.567
4	C	0.567
5	C	-1.028
6	C	-1.028
7	H	0.288
8	H	0.288

<r²>	226.106
(<r²>)^1/2	15.037

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)