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	hartrees
Energy at 0K	-229.271842
Energy at 298.15K	-229.270196
HF Energy	-228.250437
Nuclear repulsion energy	143.649766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3460	3292	0.00
2	Σ_g	2220	2112	0.00
3	Σ_g	2010	1912	0.00
4	Σ_g	630	600	0.00
5	Σ_u	3456	3288	227.21
6	Σ_u	2135	2031	1.10
7	Σ_u	1195	1137	2.38
8	Π_g	633	602	0.00
8	Π_g	633	602	0.00
9	Π_g	614	584	0.00
9	Π_g	614	584	0.00
10	Π_g	322	306	0.00
10	Π_g	322	306	0.00
11	Π_u	633	602	58.46
11	Π_u	633	602	58.46
12	Π_u	554	527	22.10
12	Π_u	554	527	22.10
13	Π_u	130	124	4.24
13	Π_u	130	124	4.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.613
C2	0.000	0.000	-0.613
C3	0.000	0.000	1.965
C4	0.000	0.000	-1.965
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		1.2257	1.3518	2.5775	2.5705	3.7962	3.6304	4.8561
C2	1.2257		2.5775	1.3518	3.7962	2.5705	4.8561	3.6304
C3	1.3518	2.5775		3.9292	1.2187	5.1479	2.2787	6.2079
C4	2.5775	1.3518	3.9292		5.1479	1.2187	6.2079	2.2787
C5	2.5705	3.7962	1.2187	5.1479		6.3666	1.0600	7.4266
C6	3.7962	2.5705	5.1479	1.2187	6.3666		7.4266	1.0600
H7	3.6304	4.8561	2.2787	6.2079	1.0600	7.4266		8.4865
H8	4.8561	3.6304	6.2079	2.2787	7.4266	1.0600	8.4865

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: MP2=FULL/aug-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: MP2=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)