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	hartrees
Energy at 0K	-229.038421
Energy at 298.15K	-229.035383
HF Energy	-228.248008
Nuclear repulsion energy	143.279884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3502	3343	0.00
2	Σ_g	2371	2263	0.00
3	Σ_g	2124	2027	0.00
4	Σ_g	619	590	0.00
5	Σ_u	3502	3342	185.00
6	Σ_u	2233	2131	0.64
7	Σ_u	1170	1116	1.22
8	Π_g	619	591	0.00
8	Π_g	619	591	0.00
9	Π_g	263	251	0.00
9	Π_g	263	251	0.00
10	Π_g	209	200	0.00
10	Π_g	209	200	0.00
11	Π_u	617	589	91.00
11	Π_u	617	589	91.00
12	Π_u	374	357	0.07
12	Π_u	374	357	0.07
13	Π_u	98	93	3.58
13	Π_u	98	93	3.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.606
C2	0.000	0.000	-0.606
C3	0.000	0.000	1.983
C4	0.000	0.000	-1.983
C5	0.000	0.000	3.192
C6	0.000	0.000	-3.192
H7	0.000	0.000	4.255
H8	0.000	0.000	-4.255

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2122	1.3771	2.5893	2.5859	3.7981	3.6488	4.8610
C2	1.2122		2.5893	1.3771	3.7981	2.5859	4.8610	3.6488
C3	1.3771	2.5893		3.9664	1.2088	5.1753	2.2717	6.2381
C4	2.5893	1.3771	3.9664		5.1753	1.2088	6.2381	2.2717
C5	2.5859	3.7981	1.2088	5.1753		6.3841	1.0629	7.4469
C6	3.7981	2.5859	5.1753	1.2088	6.3841		7.4469	1.0629
H7	3.6488	4.8610	2.2717	6.2381	1.0629	7.4469		8.5098
H8	4.8610	3.6488	6.2381	2.2717	7.4469	1.0629	8.5098

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: CCSD/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: CCSD/TZVP

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)