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	hartrees
Energy at 0K	-228.946680
Energy at 298.15K	-228.944597
HF Energy	-228.188309
Nuclear repulsion energy	141.526786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3481	3331	0.00
2	Σ_g	2361	2259	0.00
3	Σ_g	2117	2025	0.00
4	Σ_g	619	593	0.00
5	Σ_u	3481	3331	199.33
6	Σ_u	2226	2129	0.12
7	Σ_u	1170	1120	1.27
8	Π_g	647	619	0.00
8	Π_g	647	619	0.00
9	Π_g	517	494	0.00
9	Π_g	517	494	0.00
10	Π_g	264	253	0.00
10	Π_g	264	253	0.00
11	Π_u	648	620	79.46
11	Π_u	648	620	79.46
12	Π_u	474	453	0.33
12	Π_u	474	453	0.33
13	Π_u	112	107	3.51
13	Π_u	112	107	3.51

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	2.006
C4	0.000	0.000	-2.006
C5	0.000	0.000	3.231
C6	0.000	0.000	-3.231
H7	0.000	0.000	4.309
H8	0.000	0.000	-4.309

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2282	1.3924	2.6205	2.6172	3.8453	3.6948	4.9229
C2	1.2282		2.6205	1.3924	3.8453	2.6172	4.9229	3.6948
C3	1.3924	2.6205		4.0129	1.2248	5.2377	2.3024	6.3153
C4	2.6205	1.3924	4.0129		5.2377	1.2248	6.3153	2.3024
C5	2.6172	3.8453	1.2248	5.2377		6.4625	1.0776	7.5401
C6	3.8453	2.6172	5.2377	1.2248	6.4625		7.5401	1.0776
H7	3.6948	4.9229	2.3024	6.3153	1.0776	7.5401		8.6177
H8	4.9229	3.6948	6.3153	2.3024	7.5401	1.0776	8.6177

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: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)