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	hartrees
Energy at 0K	-229.495465
Energy at 298.15K
HF Energy	-229.195706
Nuclear repulsion energy	143.560352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3482	3482	0.00
2	Σ_g	2262	2262	0.00
3	Σ_g	2062	2062	0.00
4	Σ_g	630	630	0.00
5	Σ_u	3482	3482	203.77
6	Σ_u	2179	2179	0.00
7	Σ_u	1198	1198	2.43
8	Π_g	576	576	0.00
8	Π_g	576	576	0.00
9	Π_g	269	269	0.00
9	Π_g	269	269	0.00
10	Π_g	467i	467i	0.00
10	Π_g	467i	467i	0.00
11	Π_u	561	561	75.23
11	Π_u	561	561	75.23
12	Π_u	363	363	14.76
12	Π_u	363	363	14.76
13	Π_u	113	113	3.28
13	Π_u	113	113	3.28

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	3.185
C6	0.000	0.000	-3.185
H7	0.000	0.000	4.248
H8	0.000	0.000	-4.248

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2228	1.3581	2.5809	2.5734	3.7962	3.6364	4.8592
C2	1.2228		2.5809	1.3581	3.7962	2.5734	4.8592	3.6364
C3	1.3581	2.5809		3.9391	1.2153	5.1544	2.2783	6.2173
C4	2.5809	1.3581	3.9391		5.1544	1.2153	6.2173	2.2783
C5	2.5734	3.7962	1.2153	5.1544		6.3696	1.0630	7.4326
C6	3.7962	2.5734	5.1544	1.2153	6.3696		7.4326	1.0630
H7	3.6364	4.8592	2.2783	6.2173	1.0630	7.4326		8.4956
H8	4.8592	3.6364	6.2173	2.2783	7.4326	1.0630	8.4956

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: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)