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	hartrees
Energy at 0K	-227.492524
Energy at 298.15K
HF Energy	-226.904020
Nuclear repulsion energy	141.769433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	3414	3311
2	Σ_g	2238	2170
3	Σ_g	2000	1940
4	Σ_g	596	578
5	Σ_u	3414	3311
6	Σ_u	2116	2052
7	Σ_u	1121	1087
8	Π_g	512	496
8	Π_g	511	496
9	Π_g	116i	113i
9	Π_g	116i	113i
10	Π_g	1277i	1239i
10	Π_g	1277i	1239i
11	Π_u	523	507
11	Π_u	523	507
12	Π_u	60	58
12	Π_u	60	58
13	Π_u	558i	541i
13	Π_u	558i	541i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.617
C2	0.000	0.000	-0.617
C3	0.000	0.000	1.996
C4	0.000	0.000	-1.996
C5	0.000	0.000	3.227
C6	0.000	0.000	-3.227
H7	0.000	0.000	4.297
H8	0.000	0.000	-4.297

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2338	1.3794	2.6132	2.6096	3.8434	3.6798	4.9136
C2	1.2338		2.6132	1.3794	3.8434	2.6096	4.9136	3.6798
C3	1.3794	2.6132		3.9926	1.2302	5.2228	2.3004	6.2930
C4	2.6132	1.3794	3.9926		5.2228	1.2302	6.2930	2.3004
C5	2.6096	3.8434	1.2302	5.2228		6.4531	1.0701	7.5232
C6	3.8434	2.6096	5.2228	1.2302	6.4531		7.5232	1.0701
H7	3.6798	4.9136	2.3004	6.2930	1.0701	7.5232		8.5934
H8	4.9136	3.6798	6.2930	2.3004	7.5232	1.0701	8.5934

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: MP4/3-21G

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: MP4/3-21G

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)