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	hartrees
Energy at 0K	-229.408677
Energy at 298.15K	-229.406349
HF Energy	-229.142176
Nuclear repulsion energy	143.153150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3510	3329	0.00
2	Σ_g	2275	2158	0.00
3	Σ_g	2083	1976	0.00
4	Σ_g	636	603	0.00
5	Σ_u	3510	3329	222.36
6	Σ_u	2196	2083	0.26
7	Σ_u	1207	1145	2.35
8	Π_g	606	574	0.00
8	Π_g	606	574	0.00
9	Π_g	433	410	0.00
9	Π_g	433	410	0.00
10	Π_g	248	235	0.00
10	Π_g	248	235	0.00
11	Π_u	576	547	18.86
11	Π_u	576	547	18.86
12	Π_u	521	494	83.28
12	Π_u	521	494	83.28
13	Π_u	119	113	3.24
13	Π_u	119	113	3.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.611
C2	0.000	0.000	-0.611
C3	0.000	0.000	1.982
C4	0.000	0.000	-1.982
C5	0.000	0.000	3.198
C6	0.000	0.000	-3.198
H7	0.000	0.000	4.264
H8	0.000	0.000	-4.264

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2226	1.3704	2.5930	2.5867	3.8093	3.6523	4.8749
C2	1.2226		2.5930	1.3704	3.8093	2.5867	4.8749	3.6523
C3	1.3704	2.5930		3.9634	1.2162	5.1797	2.2819	6.2454
C4	2.5930	1.3704	3.9634		5.1797	1.2162	6.2454	2.2819
C5	2.5867	3.8093	1.2162	5.1797		6.3959	1.0657	7.4616
C6	3.8093	2.5867	5.1797	1.2162	6.3959		7.4616	1.0657
H7	3.6523	4.8749	2.2819	6.2454	1.0657	7.4616		8.5273
H8	4.8749	3.6523	6.2454	2.2819	7.4616	1.0657	8.5273

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: B2PLYP=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: B2PLYP=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)