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	hartrees
Energy at 0K	-228.977888
Energy at 298.15K
HF Energy	-228.192463
Nuclear repulsion energy	141.470552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3463	3336	0.00
2	Σ_g	2346	2260	0.00
3	Σ_g	2090	2014	0.00
4	Σ_g	614	592	0.00
5	Σ_u	3464	3337	190.85
6	Σ_u	2202	2122	1.43
7	Σ_u	1164	1122	1.68
8	Π_g	562	541	0.00
8	Π_g	562	541	0.00
9	Π_g	92	89	0.00
9	Π_g	92	89	0.00
10	Π_g	1668i	1607i	0.00
10	Π_g	1668i	1607i	0.00
11	Π_u	576	555	80.03
11	Π_u	576	555	80.03
12	Π_u	90	87	3.81
12	Π_u	90	87	3.81
13	Π_u	495i	477i	2.43
13	Π_u	495i	477i	2.43

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	2.006
C4	0.000	0.000	-2.006
C5	0.000	0.000	3.233
C6	0.000	0.000	-3.233
H7	0.000	0.000	4.309
H8	0.000	0.000	-4.309

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2296	1.3912	2.6208	2.6182	3.8478	3.6939	4.9235
C2	1.2296		2.6208	1.3912	3.8478	2.6182	4.9235	3.6939
C3	1.3912	2.6208		4.0120	1.2270	5.2390	2.3027	6.3147
C4	2.6208	1.3912	4.0120		5.2390	1.2270	6.3147	2.3027
C5	2.6182	3.8478	1.2270	5.2390		6.4659	1.0758	7.5417
C6	3.8478	2.6182	5.2390	1.2270	6.4659		7.5417	1.0758
H7	3.6939	4.9235	2.3027	6.3147	1.0758	7.5417		8.6175
H8	4.9235	3.6939	6.3147	2.3027	7.5417	1.0758	8.6175

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: CCSD/aug-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: CCSD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)