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	hartrees
Energy at 0K	-229.093848
Energy at 298.15K
HF Energy	-228.241371
Nuclear repulsion energy	142.672785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	3479	3350
2	Σ_g	2194	2112
3	Σ_g	2000	1925
4	Σ_g	613	590
5	Σ_u	3479	3350
6	Σ_u	2117	2039
7	Σ_u	1167	1124
8	Π_g	547	526
8	Π_g	546	525
9	Π_g	181	175
9	Π_g	181	174
10	Π_g	108i	104i
10	Π_g	108i	104i
11	Π_u	544	524
11	Π_u	544	524
12	Π_u	321	309
12	Π_u	321	309
13	Π_u	90	87
13	Π_u	90	87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.615
C2	0.000	0.000	-0.615
C3	0.000	0.000	1.982
C4	0.000	0.000	-1.982
C5	0.000	0.000	3.206
C6	0.000	0.000	-3.206
H7	0.000	0.000	4.270
H8	0.000	0.000	-4.270

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2308	1.3665	2.5973	2.5903	3.8210	3.6548	4.8856
C2	1.2308		2.5973	1.3665	3.8210	2.5903	4.8856	3.6548
C3	1.3665	2.5973		3.9638	1.2238	5.1876	2.2883	6.2521
C4	2.5973	1.3665	3.9638		5.1876	1.2238	6.2521	2.2883
C5	2.5903	3.8210	1.2238	5.1876		6.4113	1.0645	7.4758
C6	3.8210	2.5903	5.1876	1.2238	6.4113		7.4758	1.0645
H7	3.6548	4.8856	2.2883	6.2521	1.0645	7.4758		8.5403
H8	4.8856	3.6548	6.2521	2.2883	7.4758	1.0645	8.5403

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/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)