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	hartrees
Energy at 0K	-229.253698
Energy at 298.15K	-229.247003
HF Energy	-228.172471
Nuclear repulsion energy	144.096795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3651	3651	0.00
2	Σ_g	2579	2579	0.00
3	Σ_g	2322	2322	0.00
4	Σ_g	652	652	0.00
5	Σ_u	3651	3651	207.11
6	Σ_u	2425	2425	0.31
7	Σ_u	1225	1225	1.66
8	Π_g	873	873	0.00
8	Π_g	873	873	0.00
9	Π_g	767	767	0.00
9	Π_g	767	767	0.00
10	Π_g	318	318	0.00
10	Π_g	318	318	0.00
11	Π_u	807	807	92.13
11	Π_u	807	807	92.13
12	Π_u	611	611	10.91
12	Π_u	611	611	10.91
13	Π_u	127	127	3.89
13	Π_u	127	127	3.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.597
C2	0.000	0.000	-0.597
C3	0.000	0.000	1.983
C4	0.000	0.000	-1.983
C5	0.000	0.000	3.174
C6	0.000	0.000	-3.174
H7	0.000	0.000	4.234
H8	0.000	0.000	-4.234

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.1939	1.3864	2.5803	2.5771	3.7710	3.6368	4.8307
C2	1.1939		2.5803	1.3864	3.7710	2.5771	4.8307	3.6368
C3	1.3864	2.5803		3.9666	1.1908	5.1574	2.2504	6.2171
C4	2.5803	1.3864	3.9666		5.1574	1.1908	6.2171	2.2504
C5	2.5771	3.7710	1.1908	5.1574		6.3482	1.0597	7.4078
C6	3.7710	2.5771	5.1574	1.1908	6.3482		7.4078	1.0597
H7	3.6368	4.8307	2.2504	6.2171	1.0597	7.4078		8.4675
H8	4.8307	3.6368	6.2171	2.2504	7.4078	1.0597	8.4675

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: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)