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	hartrees
Energy at 0K	-229.026915
Energy at 298.15K	-229.023417
HF Energy	-228.242210
Nuclear repulsion energy	143.103309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3505	3323	0.00
2	Σ_g	2220	2105	0.00
3	Σ_g	2017	1912	0.00
4	Σ_g	623	590	0.00
5	Σ_u	3505	3323	217.20
6	Σ_u	2138	2027	0.35
7	Σ_u	1186	1124	1.56
8	Π_g	575	545	0.00
8	Π_g	575	545	0.00
9	Π_g	207	196	0.00
9	Π_g	207	196	0.00
10	Π_g	156	148	0.00
10	Π_g	156	148	0.00
11	Π_u	572	542	95.43
11	Π_u	572	542	95.43
12	Π_u	358	339	0.63
12	Π_u	358	339	0.63
13	Π_u	96	91	3.12
13	Π_u	96	91	3.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.614
C2	0.000	0.000	-0.614
C3	0.000	0.000	1.974
C4	0.000	0.000	-1.974
C5	0.000	0.000	3.196
C6	0.000	0.000	-3.196
H7	0.000	0.000	4.258
H8	0.000	0.000	-4.258

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2287	1.3599	2.5886	2.5814	3.8101	3.6440	4.8726
C2	1.2287		2.5886	1.3599	3.8101	2.5814	4.8726	3.6440
C3	1.3599	2.5886		3.9485	1.2215	5.1700	2.2840	6.2325
C4	2.5886	1.3599	3.9485		5.1700	1.2215	6.2325	2.2840
C5	2.5814	3.8101	1.2215	5.1700		6.3914	1.0626	7.4540
C6	3.8101	2.5814	5.1700	1.2215	6.3914		7.4540	1.0626
H7	3.6440	4.8726	2.2840	6.2325	1.0626	7.4540		8.5166
H8	4.8726	3.6440	6.2325	2.2840	7.4540	1.0626	8.5166

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/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)