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	hartrees
Energy at 0K	-227.370015
Energy at 298.15K
HF Energy	-226.912876
Nuclear repulsion energy	143.441713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3533	3301	0.00
2	Σ_g	2471	2309	0.00
3	Σ_g	2193	2050	0.00
4	Σ_g	626	585	0.00
5	Σ_u	3533	3301	172.63
6	Σ_u	2303	2152	0.86
7	Σ_u	1168	1091	1.62
8	Π_g	690	644	0.00
8	Π_g	690	644	0.00
9	Π_g	202	189	0.00
9	Π_g	202	189	0.00
10	Π_g	1016i	950i	0.00
10	Π_g	1016i	950i	0.00
11	Π_u	671	627	106.94
11	Π_u	671	627	106.94
12	Π_u	116	108	5.35
12	Π_u	116	108	5.35
13	Π_u	293i	274i	4.04
13	Π_u	293i	274i	4.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.604
C2	0.000	0.000	-0.604
C3	0.000	0.000	1.982
C4	0.000	0.000	-1.982
C5	0.000	0.000	3.189
C6	0.000	0.000	-3.189
H7	0.000	0.000	4.250
H8	0.000	0.000	-4.250

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2082	1.3782	2.5864	2.5846	3.7928	3.6458	4.8541
C2	1.2082		2.5864	1.3782	3.7928	2.5846	4.8541	3.6458
C3	1.3782	2.5864		3.9645	1.2065	5.1710	2.2677	6.2322
C4	2.5864	1.3782	3.9645		5.1710	1.2065	6.2322	2.2677
C5	2.5846	3.7928	1.2065	5.1710		6.3774	1.0612	7.4387
C6	3.7928	2.5846	5.1710	1.2065	6.3774		7.4387	1.0612
H7	3.6458	4.8541	2.2677	6.2322	1.0612	7.4387		8.4999
H8	4.8541	3.6458	6.2322	2.2677	7.4387	1.0612	8.4999

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: CISD/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: CISD/3-21G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)