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	hartrees
Energy at 0K	-228.956662
Energy at 298.15K	-228.954507
HF Energy	-228.187222
Nuclear repulsion energy	141.333101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3472	3332	0.00
2	Σ_g	2345	2249	0.00
3	Σ_g	2094	2009	0.00
4	Σ_g	616	591	0.00
5	Σ_u	3472	3331	201.74
6	Σ_u	2204	2115	0.14
7	Σ_u	1163	1116	1.30
8	Π_g	634	608	0.00
8	Π_g	634	608	0.00
9	Π_g	505	485	0.00
9	Π_g	505	485	0.00
10	Π_g	261	250	0.00
10	Π_g	261	250	0.00
11	Π_u	634	609	78.09
11	Π_u	634	609	78.09
12	Π_u	466	447	0.12
12	Π_u	466	447	0.12
13	Π_u	111	107	3.52
13	Π_u	111	107	3.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.615
C2	0.000	0.000	-0.615
C3	0.000	0.000	2.008
C4	0.000	0.000	-2.008
C5	0.000	0.000	3.236
C6	0.000	0.000	-3.236
H7	0.000	0.000	4.314
H8	0.000	0.000	-4.314

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2306	1.3930	2.6236	2.6206	3.8512	3.6986	4.9292
C2	1.2306		2.6236	1.3930	3.8512	2.6206	4.9292	3.6986
C3	1.3930	2.6236		4.0166	1.2276	5.2442	2.3056	6.3222
C4	2.6236	1.3930	4.0166		5.2442	1.2276	6.3222	2.3056
C5	2.6206	3.8512	1.2276	5.2442		6.4718	1.0780	7.5497
C6	3.8512	2.6206	5.2442	1.2276	6.4718		7.5497	1.0780
H7	3.6986	4.9292	2.3056	6.3222	1.0780	7.5497		8.6277
H8	4.9292	3.6986	6.3222	2.3056	7.5497	1.0780	8.6277

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/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)