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	hartrees
Energy at 0K	-229.243139
Energy at 298.15K	-229.241542
HF Energy	-228.256210
Nuclear repulsion energy	144.334030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3528	3291	0.00
2	Σ_g	2427	2263	0.00
3	Σ_g	2181	2034	0.00
4	Σ_g	628	586	0.00
5	Σ_u	3513	3276	213.77
6	Σ_u	2278	2124	0.35
7	Σ_u	1173	1094	1.75
8	Π_g	714	666	0.00
8	Π_g	714	666	0.00
9	Π_g	595	555	0.00
9	Π_g	595	555	0.00
10	Π_g	290	271	0.00
10	Π_g	290	271	0.00
11	Π_u	749	698	70.45
11	Π_u	749	698	70.45
12	Π_u	572	534	14.98
12	Π_u	572	534	14.98
13	Π_u	112	105	4.34
13	Π_u	112	105	4.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.602
C2	0.000	0.000	-0.602
C3	0.000	0.000	1.969
C4	0.000	0.000	-1.969
C5	0.000	0.000	3.169
C6	0.000	0.000	-3.169
H7	0.000	0.000	4.225
H8	0.000	0.000	-4.225

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2032	1.3675	2.5707	2.5669	3.7701	3.6229	4.8261
C2	1.2032		2.5707	1.3675	3.7701	2.5669	4.8261	3.6229
C3	1.3675	2.5707		3.9382	1.1994	5.1377	2.2554	6.1936
C4	2.5707	1.3675	3.9382		5.1377	1.1994	6.1936	2.2554
C5	2.5669	3.7701	1.1994	5.1377		6.3371	1.0560	7.3931
C6	3.7701	2.5669	5.1377	1.1994	6.3371		7.3931	1.0560
H7	3.6229	4.8261	2.2554	6.1936	1.0560	7.3931		8.4490
H8	4.8261	3.6229	6.1936	2.2554	7.3931	1.0560	8.4490

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: MP3=FULL/cc-pVTZ

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: MP3=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)