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	hartrees
Energy at 0K	-228.793983
Energy at 298.15K	-228.791889
HF Energy	-228.177377
Nuclear repulsion energy	143.765036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3598	3323	0.00
2	Σ_g	2497	2306	0.00
3	Σ_g	2247	2076	0.00
4	Σ_g	645	596	0.00
5	Σ_u	3597	3323	198.54
6	Σ_u	2354	2174	0.59
7	Σ_u	1215	1122	1.41
8	Π_g	677	626	0.00
8	Π_g	677	626	0.00
9	Π_g	419	387	0.00
9	Π_g	419	387	0.00
10	Π_g	244	225	0.00
10	Π_g	244	225	0.00
11	Π_u	645	595	106.94
11	Π_u	645	595	106.94
12	Π_u	587	542	3.81
12	Π_u	587	542	3.81
13	Π_u	125	115	3.57
13	Π_u	125	115	3.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.602
C2	0.000	0.000	-0.602
C3	0.000	0.000	1.981
C4	0.000	0.000	-1.981
C5	0.000	0.000	3.181
C6	0.000	0.000	-3.181
H7	0.000	0.000	4.243
H8	0.000	0.000	-4.243

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2039	1.3794	2.5833	2.5790	3.7829	3.6409	4.8448
C2	1.2039		2.5833	1.3794	3.7829	2.5790	4.8448	3.6409
C3	1.3794	2.5833		3.9626	1.1996	5.1622	2.2615	6.2241
C4	2.5833	1.3794	3.9626		5.1622	1.1996	6.2241	2.2615
C5	2.5790	3.7829	1.1996	5.1622		6.3618	1.0619	7.4237
C6	3.7829	2.5790	5.1622	1.1996	6.3618		7.4237	1.0619
H7	3.6409	4.8448	2.2615	6.2241	1.0619	7.4237		8.4856
H8	4.8448	3.6409	6.2241	2.2615	7.4237	1.0619	8.4856

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: CID/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: CID/6-31G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)