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	hartrees
Energy at 0K	-229.557990
Energy at 298.15K	-229.556059
HF Energy	-229.227868
Nuclear repulsion energy	143.991580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3484	3330	0.00
2	Σ_g	2260	2160	0.00
3	Σ_g	2068	1977	0.00
4	Σ_g	629	602	0.00
5	Σ_u	3479	3325	245.48
6	Σ_u	2178	2081	1.40
7	Σ_u	1192	1139	2.66
8	Π_g	647	619	0.00
8	Π_g	647	619	0.00
9	Π_g	550	526	0.00
9	Π_g	550	526	0.00
10	Π_g	275	263	0.00
10	Π_g	275	263	0.00
11	Π_u	657	628	83.95
11	Π_u	657	628	83.95
12	Π_u	507	485	4.16
12	Π_u	507	485	4.16
13	Π_u	111	106	4.09
13	Π_u	111	106	4.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.609
C2	0.000	0.000	-0.609
C3	0.000	0.000	1.964
C4	0.000	0.000	-1.964
C5	0.000	0.000	3.175
C6	0.000	0.000	-3.175
H7	0.000	0.000	4.235
H8	0.000	0.000	-4.235

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2189	1.3547	2.5736	2.5658	3.7848	3.6254	4.8443
C2	1.2189		2.5736	1.3547	3.7848	2.5658	4.8443	3.6254
C3	1.3547	2.5736		3.9283	1.2111	5.1395	2.2707	6.1990
C4	2.5736	1.3547	3.9283		5.1395	1.2111	6.1990	2.2707
C5	2.5658	3.7848	1.2111	5.1395		6.3506	1.0596	7.4102
C6	3.7848	2.5658	5.1395	1.2111	6.3506		7.4102	1.0596
H7	3.6254	4.8443	2.2707	6.1990	1.0596	7.4102		8.4697
H8	4.8443	3.6254	6.1990	2.2707	7.4102	1.0596	8.4697

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/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)