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	hartrees
Energy at 0K	-229.437273
Energy at 298.15K
HF Energy	-229.166406
Nuclear repulsion energy	142.497276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3486	3353	0.00
2	Σ_g	2255	2169	0.00
3	Σ_g	2052	1974	0.00
4	Σ_g	630	606	0.00
5	Σ_u	3488	3354	256.44
6	Σ_u	2170	2087	4.55
7	Σ_u	1200	1154	3.45
8	Π_g	584	561	0.00
8	Π_g	584	561	0.00
9	Π_g	207	199	0.00
9	Π_g	207	199	0.00
10	Π_g	1295i	1246i	0.00
10	Π_g	1295i	1246i	0.00
11	Π_u	588	566	88.79
11	Π_u	588	566	88.79
12	Π_u	100	97	3.76
12	Π_u	100	97	3.76
13	Π_u	200i	192i	1.13
13	Π_u	200i	192i	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.617
C2	0.000	0.000	-0.617
C3	0.000	0.000	1.982
C4	0.000	0.000	-1.982
C5	0.000	0.000	3.209
C6	0.000	0.000	-3.209
H7	0.000	0.000	4.279
H8	0.000	0.000	-4.279

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2336	1.3652	2.5988	2.5920	3.8256	3.6620	4.8956
C2	1.2336		2.5988	1.3652	3.8256	2.5920	4.8956	3.6620
C3	1.3652	2.5988		3.9639	1.2268	5.1908	2.2969	6.2608
C4	2.5988	1.3652	3.9639		5.1908	1.2268	6.2608	2.2969
C5	2.5920	3.8256	1.2268	5.1908		6.4176	1.0700	7.4876
C6	3.8256	2.5920	5.1908	1.2268	6.4176		7.4876	1.0700
H7	3.6620	4.8956	2.2969	6.2608	1.0700	7.4876		8.5576
H8	4.8956	3.6620	6.2608	2.2969	7.4876	1.0700	8.5576

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/aug-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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)