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	hartrees
Energy at 0K	-229.605457
Energy at 298.15K	-229.603581
HF Energy	-229.605457
Nuclear repulsion energy	142.366996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3495	3359	0.00
2	Σ_g	2329	2239	0.00
3	Σ_g	2082	2001	0.00
4	Σ_g	628	603	0.00
5	Σ_u	3495	3360	262.22
6	Σ_u	2214	2128	4.56
7	Σ_u	1205	1159	4.35
8	Π_g	684	657	0.00
8	Π_g	684	657	0.00
9	Π_g	557	535	0.00
9	Π_g	557	535	0.00
10	Π_g	281	270	0.00
10	Π_g	281	270	0.00
11	Π_u	688	661	136.77
11	Π_u	688	661	136.77
12	Π_u	492	472	1.61
12	Π_u	492	472	1.61
13	Π_u	122	117	4.59
13	Π_u	122	117	4.59

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	1.984
C4	0.000	0.000	-1.984
C5	0.000	0.000	3.213
C6	0.000	0.000	-3.213
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	1.3670	2.6006	2.5959	3.8295	3.6627	4.8962
C2	1.2336		2.6006	1.3670	3.8295	2.5959	4.8962	3.6627
C3	1.3670	2.6006		3.9677	1.2289	5.1965	2.2956	6.2633
C4	2.6006	1.3670	3.9677		5.1965	1.2289	6.2633	2.2956
C5	2.5959	3.8295	1.2289	5.1965		6.4254	1.0668	7.4922
C6	3.8295	2.5959	5.1965	1.2289	6.4254		7.4922	1.0668
H7	3.6627	4.8962	2.2956	6.2633	1.0668	7.4922		8.5589
H8	4.8962	3.6627	6.2633	2.2956	7.4922	1.0668	8.5589

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: B3LYP/LANL2DZ

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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Number	Element	Mulliken
1	C	-0.014
2	C	-0.014
3	C	0.142
4	C	0.142
5	C	-0.417
6	C	-0.417
7	H	0.288
8	H	0.288

<r²>	230.287
(<r²>)^1/2	15.175

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)