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	hartrees
Energy at 0K	-228.980494
Energy at 298.15K
HF Energy	-228.181432
Nuclear repulsion energy	142.483037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3521	3307	0.00
2	Σ_g	2221	2086	0.00
3	Σ_g	2017	1894	0.00
4	Σ_g	626	588	0.00
5	Σ_u	3521	3307	216.88
6	Σ_u	2140	2010	0.76
7	Σ_u	1192	1120	1.80
8	Π_g	579	544	0.00
8	Π_g	579	544	0.00
9	Π_g	323	303	0.00
9	Π_g	323	303	0.00
10	Π_g	566i	531i	0.00
10	Π_g	566i	531i	0.00
11	Π_u	575	540	121.19
11	Π_u	575	540	121.19
12	Π_u	498	468	11.89
12	Π_u	498	468	11.89
13	Π_u	117	110	4.53
13	Π_u	117	110	4.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.618
C2	0.000	0.000	-0.618
C3	0.000	0.000	1.982
C4	0.000	0.000	-1.982
C5	0.000	0.000	3.210
C6	0.000	0.000	-3.210
H7	0.000	0.000	4.274
H8	0.000	0.000	-4.274

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2358	1.3641	2.5999	2.5923	3.8281	3.6562	4.8920
C2	1.2358		2.5999	1.3641	3.8281	2.5923	4.8920	3.6562
C3	1.3641	2.5999		3.9640	1.2282	5.1922	2.2921	6.2561
C4	2.5999	1.3641	3.9640		5.1922	1.2282	6.2561	2.2921
C5	2.5923	3.8281	1.2282	5.1922		6.4204	1.0639	7.4843
C6	3.8281	2.5923	5.1922	1.2282	6.4204		7.4843	1.0639
H7	3.6562	4.8920	2.2921	6.2561	1.0639	7.4843		8.5482
H8	4.8920	3.6562	6.2561	2.2921	7.4843	1.0639	8.5482

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/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)