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	hartrees
Energy at 0K	-228.951733
Energy at 298.15K
HF Energy	-228.168274
Nuclear repulsion energy	142.594889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3512	3309	0.00
2	Σ_g	2241	2111	0.00
3	Σ_g	2033	1915	0.00
4	Σ_g	628	592	0.00
5	Σ_u	3512	3309	209.67
6	Σ_u	2156	2031	2.43
7	Σ_u	1196	1127	1.20
8	Π_g	537	506	0.00
8	Π_g	537	506	0.00
9	Π_g	285	268	0.00
9	Π_g	285	268	0.00
10	Π_g	580i	546i	0.00
10	Π_g	580i	546i	0.00
11	Π_u	573	540	31.42
11	Π_u	573	540	31.42
12	Π_u	295	278	73.49
12	Π_u	295	278	73.49
13	Π_u	119	112	2.08
13	Π_u	119	112	2.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.617
C2	0.000	0.000	-0.617
C3	0.000	0.000	1.981
C4	0.000	0.000	-1.981
C5	0.000	0.000	3.207
C6	0.000	0.000	-3.207
H7	0.000	0.000	4.274
H8	0.000	0.000	-4.274

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2339	1.3642	2.5981	2.5899	3.8238	3.6571	4.8910
C2	1.2339		2.5981	1.3642	3.8238	2.5899	4.8910	3.6571
C3	1.3642	2.5981		3.9623	1.2257	5.1880	2.2929	6.2552
C4	2.5981	1.3642	3.9623		5.1880	1.2257	6.2552	2.2929
C5	2.5899	3.8238	1.2257	5.1880		6.4137	1.0672	7.4810
C6	3.8238	2.5899	5.1880	1.2257	6.4137		7.4810	1.0672
H7	3.6571	4.8910	2.2929	6.2552	1.0672	7.4810		8.5482
H8	4.8910	3.6571	6.2552	2.2929	7.4810	1.0672	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/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)