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	hartrees
Energy at 0K	-229.046670
Energy at 298.15K
HF Energy	-228.185299
Nuclear repulsion energy	140.989399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	3449	3363
2	Σ_g	2175	2121
3	Σ_g	1971	1922
4	Σ_g	610	595
5	Σ_u	3450	3365
6	Σ_u	2094	2042
7	Σ_u	1164	1135
8	Π_g	513	501
8	Π_g	513	500
9	Π_g	282i	275i
9	Π_g	282i	275i
10	Π_g	1517i	1479i
10	Π_g	1517i	1479i
11	Π_u	525	512
11	Π_u	525	512
12	Π_u	59	57
12	Π_u	59	57
13	Π_u	528i	515i
13	Π_u	528i	515i

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	2.003
C4	0.000	0.000	-2.003
C5	0.000	0.000	3.244
C6	0.000	0.000	-3.244
H7	0.000	0.000	4.321
H8	0.000	0.000	-4.321

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2474	1.3792	2.6266	2.6203	3.8677	3.6969	4.9443
C2	1.2474		2.6266	1.3792	3.8677	2.6203	4.9443	3.6969
C3	1.3792	2.6266		4.0058	1.2411	5.2469	2.3177	6.3236
C4	2.6266	1.3792	4.0058		5.2469	1.2411	6.3236	2.3177
C5	2.6203	3.8677	1.2411	5.2469		6.4881	1.0766	7.5647
C6	3.8677	2.6203	5.2469	1.2411	6.4881		7.5647	1.0766
H7	3.6969	4.9443	2.3177	6.3236	1.0766	7.5647		8.6413
H8	4.9443	3.6969	6.3236	2.3177	7.5647	1.0766	8.6413

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=FULL/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=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)