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	hartrees
Energy at 0K	-229.030389
Energy at 298.15K
HF Energy	-228.184638
Nuclear repulsion energy	140.839166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	3471	3390
2	Σ_g	2212	2161
3	Σ_g	2016	1969
4	Σ_g	619	605
5	Σ_u	3471	3391
6	Σ_u	2134	2084
7	Σ_u	1177	1150
8	Π_g	475	464
8	Π_g	474	463
9	Π_g	195	190
9	Π_g	195	190
10	Π_g	801i	783i
10	Π_g	801i	783i
11	Π_u	527	515
11	Π_u	527	515
12	Π_u	93	91
12	Π_u	93	91
13	Π_u	178i	174i
13	Π_u	178i	174i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.624
C2	0.000	0.000	-0.624
C3	0.000	0.000	2.005
C4	0.000	0.000	-2.005
C5	0.000	0.000	3.248
C6	0.000	0.000	-3.248
H7	0.000	0.000	4.325
H8	0.000	0.000	-4.325

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2486	1.3811	2.6297	2.6232	3.8718	3.7008	4.9494
C2	1.2486		2.6297	1.3811	3.8718	2.6232	4.9494	3.7008
C3	1.3811	2.6297		4.0107	1.2422	5.2529	2.3197	6.3304
C4	2.6297	1.3811	4.0107		5.2529	1.2422	6.3304	2.3197
C5	2.6232	3.8718	1.2422	5.2529		6.4950	1.0775	7.5726
C6	3.8718	2.6232	5.2529	1.2422	6.4950		7.5726	1.0775
H7	3.7008	4.9494	2.3197	6.3304	1.0775	7.5726		8.6501
H8	4.9494	3.7008	6.3304	2.3197	7.5726	1.0775	8.6501

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: MP4/aug-cc-pVDZ

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: MP4/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)