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	hartrees
Energy at 0K	-229.152853
Energy at 298.15K	-229.150606
HF Energy	-228.254436
Nuclear repulsion energy	143.014171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3485	3316	0.00
2	Σ_g	2198	2092	0.00
3	Σ_g	2001	1904	0.00
4	Σ_g	622	591	0.00
5	Σ_u	3485	3316	225.86
6	Σ_u	2122	2019	0.31
7	Σ_u	1184	1127	1.86
8	Π_g	624	594	0.00
8	Π_g	624	594	0.00
9	Π_g	485	462	0.00
9	Π_g	485	462	0.00
10	Π_g	259	246	0.00
10	Π_g	259	246	0.00
11	Π_u	622	592	86.40
11	Π_u	622	592	86.40
12	Π_u	453	431	0.87
12	Π_u	453	431	0.87
13	Π_u	109	104	3.89
13	Π_u	109	104	3.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.613
C2	0.000	0.000	-0.613
C3	0.000	0.000	1.978
C4	0.000	0.000	-1.978
C5	0.000	0.000	3.198
C6	0.000	0.000	-3.198
H7	0.000	0.000	4.259
H8	0.000	0.000	-4.259

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2254	1.3654	2.5908	2.5852	3.8106	3.6462	4.8716
C2	1.2254		2.5908	1.3654	3.8106	2.5852	4.8716	3.6462
C3	1.3654	2.5908		3.9562	1.2198	5.1760	2.2808	6.2370
C4	2.5908	1.3654	3.9562		5.1760	1.2198	6.2370	2.2808
C5	2.5852	3.8106	1.2198	5.1760		6.3959	1.0609	7.4568
C6	3.8106	2.5852	5.1760	1.2198	6.3959		7.4568	1.0609
H7	3.6462	4.8716	2.2808	6.2370	1.0609	7.4568		8.5177
H8	4.8716	3.6462	6.2370	2.2808	7.4568	1.0609	8.5177

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/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)