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	hartrees
Energy at 0K	-229.504307
Energy at 298.15K	-229.501216
HF Energy	-229.201531
Nuclear repulsion energy	143.567058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3491	3491	0.00
2	Σ_g	2261	2261	0.00
3	Σ_g	2062	2062	0.00
4	Σ_g	630	630	0.00
5	Σ_u	3491	3491	240.82
6	Σ_u	2178	2178	0.05
7	Σ_u	1198	1198	2.50
8	Π_g	642	642	0.00
8	Π_g	642	642	0.00
9	Π_g	278	278	0.00
9	Π_g	278	278	0.00
10	Π_g	99	99	0.00
10	Π_g	99	99	0.00
11	Π_u	636	636	81.30
11	Π_u	636	636	81.30
12	Π_u	456	456	0.30
12	Π_u	456	456	0.30
13	Π_u	114	114	3.80
13	Π_u	114	114	3.80

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	4.247
H8	0.000	0.000	-4.247

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2228	1.3584	2.5812	2.5734	3.7962	3.6355	4.8583
C2	1.2228		2.5812	1.3584	3.7962	2.5734	4.8583	3.6355
C3	1.3584	2.5812		3.9396	1.2150	5.1546	2.2771	6.2167
C4	2.5812	1.3584	3.9396		5.1546	1.2150	6.2167	2.2771
C5	2.5734	3.7962	1.2150	5.1546		6.3696	1.0621	7.4317
C6	3.7962	2.5734	5.1546	1.2150	6.3696		7.4317	1.0621
H7	3.6355	4.8583	2.2771	6.2167	1.0621	7.4317		8.4939
H8	4.8583	3.6355	6.2167	2.2771	7.4317	1.0621	8.4939

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)