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	hartrees
Energy at 0K	-227.458841
Energy at 298.15K
HF Energy	-226.905115
Nuclear repulsion energy	142.102702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3467	3310	0.00
2	Σ_g	2264	2162	0.00
3	Σ_g	2005	1915	0.00
4	Σ_g	603	576	0.00
5	Σ_u	3467	3310	157.14
6	Σ_u	2129	2032	2.33
7	Σ_u	1135	1084	1.32
8	Π_g	539	514	0.00
8	Π_g	539	514	0.00
9	Π_g	132	126	0.00
9	Π_g	132	126	0.00
10	Π_g	1319i	1259i	0.00
10	Π_g	1319i	1259i	0.00
11	Π_u	548	523	88.39
11	Π_u	548	523	88.39
12	Π_u	99	95	3.83
12	Π_u	99	95	3.83
13	Π_u	527i	503i	16.54
13	Π_u	527i	503i	16.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.616
C2	0.000	0.000	-0.616
C3	0.000	0.000	1.990
C4	0.000	0.000	-1.990
C5	0.000	0.000	3.219
C6	0.000	0.000	-3.219
H7	0.000	0.000	4.285
H8	0.000	0.000	-4.285

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2321	1.3743	2.6064	2.6033	3.8354	3.6691	4.9012
C2	1.2321		2.6064	1.3743	3.8354	2.6033	4.9012	3.6691
C3	1.3743	2.6064		3.9806	1.2291	5.2097	2.2949	6.2755
C4	2.6064	1.3743	3.9806		5.2097	1.2291	6.2755	2.2949
C5	2.6033	3.8354	1.2291	5.2097		6.4388	1.0658	7.5046
C6	3.8354	2.6033	5.2097	1.2291	6.4388		7.5046	1.0658
H7	3.6691	4.9012	2.2949	6.2755	1.0658	7.5046		8.5704
H8	4.9012	3.6691	6.2755	2.2949	7.5046	1.0658	8.5704

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: MP2=FULL/3-21G

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: MP2=FULL/3-21G

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)