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	hartrees
Energy at 0K	-229.147498
Energy at 298.15K	-229.145544
HF Energy	-228.255312
Nuclear repulsion energy	143.699591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3513	3319	0.00
2	Σ_g	2401	2268	0.00
3	Σ_g	2166	2046	0.00
4	Σ_g	626	592	0.00
5	Σ_u	3510	3316	214.59
6	Σ_u	2268	2143	0.40
7	Σ_u	1180	1115	1.70
8	Π_g	674	637	0.00
8	Π_g	674	637	0.00
9	Π_g	534	504	0.00
9	Π_g	534	504	0.00
10	Π_g	269	254	0.00
10	Π_g	269	254	0.00
11	Π_u	681	644	83.18
11	Π_u	681	644	83.18
12	Π_u	485	458	2.73
12	Π_u	485	458	2.73
13	Π_u	112	105	4.13
13	Π_u	112	105	4.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.604
C2	0.000	0.000	-0.604
C3	0.000	0.000	1.979
C4	0.000	0.000	-1.979
C5	0.000	0.000	3.183
C6	0.000	0.000	-3.183
H7	0.000	0.000	4.243
H8	0.000	0.000	-4.243

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2076	1.3751	2.5827	2.5788	3.7864	3.6392	4.8468
C2	1.2076		2.5827	1.3751	3.7864	2.5788	4.8468	3.6392
C3	1.3751	2.5827		3.9578	1.2037	5.1615	2.2641	6.2219
C4	2.5827	1.3751	3.9578		5.1615	1.2037	6.2219	2.2641
C5	2.5788	3.7864	1.2037	5.1615		6.3652	1.0604	7.4256
C6	3.7864	2.5788	5.1615	1.2037	6.3652		7.4256	1.0604
H7	3.6392	4.8468	2.2641	6.2219	1.0604	7.4256		8.4860
H8	4.8468	3.6392	6.2219	2.2641	7.4256	1.0604	8.4860

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: MP3/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: MP3/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)