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	hartrees
Energy at 0K	-229.002406
Energy at 298.15K	-228.999933
HF Energy	-228.180262
Nuclear repulsion energy	140.819115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	3457	3343
2	Σ_g	2178	2106
3	Σ_g	1983	1917
4	Σ_g	611	591
5	Σ_u	3457	3343
6	Σ_u	2101	2032
7	Σ_u	1163	1124
8	Π_g	573	554
8	Π_g	573	554
9	Π_g	447	432
9	Π_g	447	432
10	Π_g	251	243
10	Π_g	251	243
11	Π_u	573	554
11	Π_u	572	553
12	Π_u	441	426
12	Π_u	441	426
13	Π_u	109	105
13	Π_u	109	105

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	2.007
C4	0.000	0.000	-2.007
C5	0.000	0.000	3.248
C6	0.000	0.000	-3.248
H7	0.000	0.000	4.327
H8	0.000	0.000	-4.327

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2480	1.3826	2.6306	2.6237	3.8717	3.7028	4.9508
C2	1.2480		2.6306	1.3826	3.8717	2.6237	4.9508	3.7028
C3	1.3826	2.6306		4.0132	1.2411	5.2543	2.3202	6.3334
C4	2.6306	1.3826	4.0132		5.2543	1.2411	6.3334	2.3202
C5	2.6237	3.8717	1.2411	5.2543		6.4953	1.0792	7.5745
C6	3.8717	2.6237	5.2543	1.2411	6.4953		7.5745	1.0792
H7	3.7028	4.9508	2.3202	6.3334	1.0792	7.5745		8.6536
H8	4.9508	3.7028	6.3334	2.3202	7.5745	1.0792	8.6536

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/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/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)